Atomic coordinates from EMACs Full Optimizations

A Generalized Su-Schrieffer-Heeger Hamiltonian Model for EMACs

5.2 Atomic coordinates from EMACs Full Optimizations

All DFT optimizations are calculated with ORCA 3.0.3 and the BP86 exchange-correlation functional. The def2-SVP basis set and def2-SVP/J auxiliary basis set are used for H and C atoms. For N, O, S atom, def2-TZVP(-f) basis set and def2-TZVP/J auxiliary basis set are used. And as for transition metal atoms, def2-TZVPP basis set and def2-TZVPP/J auxili-ary basis set is chosen. Additional ZORA approximation was applied on the 4d transition metal Mo.

Table 5.2: Atomic coordinates of Mo₂NiMo₂(tpda)₄(NCS)₂(meso conformation)

atom x y z atom x y z

Ni 0.0000 0.0000 0.0000 H 1.6216 -1.6754 -6.7163 Mo 0.0000 0.0000 4.6450 H 3.3740 -3.4726 -6.7965 Mo 0.0000 0.0000 2.5415 H 4.1684 -4.4757 -4.5811 Mo 0.0000 0.0000 -4.6450 H 3.0821 -3.7134 -2.4625 Mo 0.0000 0.0000 -2.5415 H 0.8066 -4.5436 -2.1707 N 0.0000 0.0000 6.8992 N 1.9177 0.9139 0.0000 C 0.0000 0.0000 8.1014 C 4.7161 0.7697 0.0000 S 0.0000 0.0000 9.7134 H 5.8079 0.6250 0.0001 N 0.0000 0.0000 -6.8992 N 1.7483 1.3636 4.6571 C 0.0000 0.0000 -8.1014 N 1.8517 1.0652 2.3464 S 0.0000 0.0000 -9.7133 C 2.1809 1.9595 5.8021 N -0.9139 1.9176 0.0000 C 3.1705 2.9361 5.8355 C -0.7701 4.7161 0.0000 C 3.7302 3.3585 4.6111 H -0.6259 5.8080 0.0001 C 3.3146 2.7522 3.4302 N -1.3636 1.7483 4.6571 C 2.3396 1.7136 3.4595 N -1.0652 1.8517 2.3464 C 2.6079 0.9699 1.1829 C -1.9592 2.1811 5.8021 C 4.0207 0.8598 1.2079 C -2.9356 3.1709 5.8356 H 1.6750 1.6220 6.7163 C -3.3582 3.7305 4.6111 H 3.4720 3.3746 6.7964 C -2.7520 3.3148 3.4302 H 4.4748 4.1693 4.5810 C -1.7136 2.3396 3.4595 H 3.7129 3.0826 2.4625 C -0.9700 2.6079 1.1829 H 4.5435 0.8060 2.1708 C -0.8602 4.0207 1.2079 N 1.7484 1.3634 -4.6571 H -1.6214 1.6756 6.7164 N 1.8518 1.0651 -2.3464 H -3.3742 3.4723 6.7964 C 2.1811 1.9592 -5.8021 H -4.1686 4.4755 4.5811 C 3.1708 2.9357 -5.8355 H -3.0826 3.7129 2.4625 C 3.7306 3.3581 -4.6111 H -0.8070 4.5436 2.1708 C 3.3149 2.7519 -3.4302 N -1.3634 1.7484 -4.6571 C 2.3397 1.7134 -3.4595 N -1.0651 1.8517 -2.3464 C 2.6080 0.9698 -1.1829 C -1.9590 2.1814 -5.8021 C 4.0207 0.8597 -1.2078

atom x y z atom x y z C -2.9352 3.1713 -5.8356 H 1.6751 1.6219 -6.7163 C -3.3578 3.7309 -4.6112 H 3.4724 3.3742 -6.7964 C -2.7516 3.3152 -3.4302 H 4.4753 4.1688 -4.5810 C -1.7134 2.3398 -3.4595 H 3.7133 3.0822 -2.4626 C -0.9699 2.6079 -1.1829 H 4.5436 0.8059 -2.1707 C -0.8601 4.0207 -1.2078 N -1.9177 -0.9139 0.0000 H -1.6213 1.6757 -6.7164 C -4.7161 -0.7699 0.0000 H -3.3738 3.4727 -6.7965 H -5.8079 -0.6253 0.0001 H -4.1680 4.4760 -4.5812 N -1.7483 -1.3637 4.6571 H -3.0822 3.7133 -2.4626 N -1.8517 -1.0652 2.3464 H -0.8069 4.5436 -2.1707 C -2.1810 -1.9595 5.8021 N 0.9139 -1.9177 0.0000 C -3.1706 -2.9360 5.8355 C 0.7698 -4.7161 0.0000 C -3.7303 -3.3585 4.6111 H 0.6255 -5.8080 0.0001 C -3.3146 -2.7522 3.4302 N 1.3637 -1.7483 4.6570 C -2.3396 -1.7136 3.4595 N 1.0652 -1.8517 2.3464 C -2.6079 -0.9699 1.1829 C 1.9594 -2.1810 5.8021 C -4.0207 -0.8600 1.2079 C 2.9359 -3.1707 5.8355 H -1.6751 -1.6220 6.7163 C 3.3584 -3.7304 4.6111 H -3.4720 -3.3746 6.7964 C 2.7521 -3.3148 3.4302 H -4.4749 -4.1692 4.5810 C 1.7136 -2.3396 3.4595 H -3.7130 -3.0826 2.4625 C 0.9699 -2.6080 1.1829 H -4.5435 -0.8063 2.1708 C 0.8600 -4.0208 1.2079 N -1.7484 -1.3635 -4.6571 H 1.6218 -1.6753 6.7163 N -1.8518 -1.0651 -2.3464 H 3.3745 -3.4721 6.7964 C -2.1812 -1.9592 -5.8021 H 4.1689 -4.4752 4.5810 C -3.1709 -2.9357 -5.8355 H 3.0825 -3.7130 2.4625 C -3.7306 -3.3581 -4.6111 H 0.8066 -4.5436 2.1708 C -3.3149 -2.7519 -3.4302 N 1.3634 -1.7484 -4.6571 C -2.3398 -1.7134 -3.4595 N 1.0651 -1.8518 -2.3464 C -2.6080 -0.9699 -1.1829 C 1.9591 -2.1812 -5.8021 C -4.0208 -0.8599 -1.2078 C 2.9355 -3.1711 -5.8355 H -1.6752 -1.6218 -6.7163 C 3.3579 -3.7308 -4.6112 H -3.4724 -3.3742 -6.7964 C 2.7517 -3.3151 -3.4302 H -4.4754 -4.1687 -4.5810 C 1.7134 -2.3398 -3.4595 H -3.7133 -3.0822 -2.4625 C 0.9698 -2.6080 -1.1829 H -4.5436 -0.8062 -2.1707 C 0.8599 -4.0208 -1.2078

Table 5.3: Atomic coordinates of Mo₂NiMo₂(tpda)₄(NCS)₂(helical conformation)

atom x y z atom x y z

Mo 0.0000 0.0000 2.4452 H -3.9875 -2.6367 2.2707 Mo 0.0000 0.0000 4.5434 C -2.5319 -1.4012 3.3179 Mo 0.0000 0.0000 -2.4453 C -2.7869 -0.3735 1.1312 Mo 0.0000 0.0000 -4.5434 C -4.2036 -0.3095 1.1697 Ni 0.0000 0.0000 0.0000 H -4.7369 -0.4912 2.1101 N -0.0001 2.1045 0.0000 N -1.1582 -1.8998 -4.5221 C 0.0000 4.9001 -0.0001 N -0.7137 -2.0157 -2.2356 H 0.0001 6.0018 0.0000 C -1.7741 -2.3612 -5.6434 N -1.1580 1.8999 4.5222 H -1.5149 -1.8228 -6.5656 N -0.7137 2.0157 2.2355 C -2.6846 -3.4141 -5.6423 C -1.7740 2.3613 5.6434 H -3.1485 -3.7355 -6.5848 H -1.5148 1.8229 6.5656 C -3.0146 -4.0064 -4.4061 C -2.6845 3.4141 5.6424 H -3.7787 -4.7970 -4.3451 H -3.1484 3.7356 6.5849 C -2.3758 -3.5653 -3.2493 C -3.0145 4.0065 4.4062 H -2.6376 -3.9867 -2.2705 H -3.7785 4.7971 4.3452 C -1.4014 -2.5319 -3.3178 C -2.3757 3.5654 3.2493 C -0.3734 -2.7869 -1.1312 H -2.6376 3.9868 2.2706 C -0.3092 -4.2035 -1.1697 C -1.4014 2.5319 3.3178 H -0.4901 -4.7369 -2.1102 C -0.3736 2.7870 1.1312 N 1.1582 1.8997 -4.5221 C -0.3094 4.2036 1.1697 N 0.7136 2.0157 -2.2356 H -0.4907 4.7369 2.1101 C 1.7743 2.3610 -5.6434 N 0.0000 -2.1044 0.0000 H 1.5153 1.8224 -6.5655 C 0.0001 -4.9000 0.0001 C 2.6846 3.4140 -5.6423 H 0.0005 -6.0018 0.0000 H 3.1486 3.7354 -6.5848 N 1.1581 -1.8998 4.5221 C 3.0142 4.0067 -4.4062 N 0.7137 -2.0156 2.2356 H 3.7780 4.7976 -4.3452 C 1.7742 -2.3610 5.6434 C 2.3753 3.5657 -3.2494 H 1.5151 -1.8225 6.5655 H 2.6368 3.9874 -2.2706 C 2.6845 -3.4141 5.6424 C 1.4014 2.5319 -3.3178 H 3.1484 -3.7355 6.5848 C 0.3735 2.7869 -1.1313 C 3.0139 -4.0069 4.4062 C 0.3094 4.2035 -1.1698 H 3.7777 -4.7978 4.3452 H 0.4911 4.7369 -2.1101 C 2.3752 -3.5659 3.2494 N -1.8998 1.1581 -4.5222 H 2.6367 -3.9875 2.2707 N -2.0157 0.7135 -2.2356

atom x y z atom x y z C 1.4014 -2.5318 3.3178 C -2.3612 1.7741 -5.6435 C 0.3736 -2.7869 1.1312 H -1.8227 1.5150 -6.5656 C 0.3097 -4.2035 1.1697 C -3.4142 2.6844 -5.6424 H 0.4918 -4.7369 2.1100 H -3.7356 3.1483 -6.5849 N 2.1044 0.0001 0.0000 C -4.0067 3.0141 -4.4062 C 4.9001 0.0001 0.0000 H -4.7975 3.7780 -4.3452 H 6.0018 0.0002 0.0000 C -3.5657 2.3753 -3.2494 N 1.8999 1.1580 4.5222 H -3.9872 2.6370 -2.2707 N 2.0157 0.7136 2.2356 C -2.5320 1.4013 -3.3179 C 2.3613 1.7740 5.6435 C -2.7870 0.3733 -1.1313 H 1.8228 1.5149 6.5656 C -4.2036 0.3091 -1.1698 C 3.4143 2.6843 5.6424 H -4.7369 0.4902 -2.1102 H 3.7358 3.1482 6.5849 N 1.8998 -1.1581 -4.5222 C 4.0070 3.0139 4.4062 N 2.0157 -0.7135 -2.2356 H 4.7978 3.7778 4.3452 C 2.3611 -1.7741 -5.6434 C 3.5658 2.3751 3.2494 H 1.8226 -1.5151 -6.5656 H 3.9874 2.6368 2.2707 C 3.4142 -2.6844 -5.6424 C 2.5319 1.4013 3.3179 H 3.7356 -3.1483 -6.5848 C 2.7869 0.3735 1.1312 C 4.0069 -3.0140 -4.4062 C 4.2035 0.3094 1.1697 H 4.7977 -3.7778 -4.3452 H 4.7369 0.4909 2.1101 C 3.5658 -2.3752 -3.2494 N -2.1045 0.0000 0.0000 H 3.9874 -2.6368 -2.2706 C -4.9001 -0.0002 0.0000 C 2.5319 -1.4013 -3.3179 H -6.0018 -0.0004 -0.0001 C 2.7869 -0.3733 -1.1313 N -1.8999 -1.1579 4.5222 C 4.2035 -0.3092 -1.1698 N -2.0157 -0.7135 2.2356 H 4.7369 -0.4904 -2.1102 C -2.3612 -1.7740 5.6435 N 0.0000 0.0000 -6.8035 H -1.8227 -1.5149 6.5656 C 0.0000 0.0000 -8.0056 C -3.4143 -2.6843 5.6424 S -0.0001 0.0000 -9.6184 H -3.7357 -3.1482 6.5849 N 0.0000 0.0000 6.8035 C -4.0070 -3.0138 4.4063 C 0.0000 0.0000 8.0056 H -4.7978 -3.7777 4.3453 S 0.0000 0.0001 9.6184 C -3.5659 -2.3751 3.2494

Table 5.4: Atomic coordinates of Mo₂MnMo₂(tpda)₄(NCS)₂(meso conformation)

atom x y z atom x y z

Mn -0.0001 0.0000 0.0000 H 1.5894 -1.6950 -6.7375 Mo 0.0000 0.0000 4.6782 H 3.3381 -3.4964 -6.8335 Mo 0.0000 0.0000 2.5819 H 4.1609 -4.4894 -4.6235 Mo 0.0000 0.0000 -4.6782 H 3.1066 -3.7136 -2.4950 Mo 0.0000 0.0000 -2.5819 H 0.8184 -4.5616 -2.1720 N 0.0000 0.0000 6.9642 N 1.9440 1.0212 0.0000 C 0.0000 0.0000 8.1667 C 4.7245 0.7999 0.0000 S 0.0000 0.0000 9.7794 H 5.8143 0.6400 -0.0001 N 0.0000 0.0000 -6.9643 N 1.7570 1.3608 4.6746 C 0.0000 0.0000 -8.1667 N 1.8557 1.0917 2.3540 S 0.0000 0.0000 -9.7794 C 2.1976 1.9393 5.8258 N -1.0212 1.9441 0.0000 C 3.1897 2.9129 5.8682 C -0.7996 4.7246 0.0000 C 3.7434 3.3511 4.6467 H -0.6394 5.8144 -0.0001 C 3.3198 2.7624 3.4598 N -1.3607 1.7571 4.6746 C 2.3429 1.7246 3.4786 N -1.0917 1.8558 2.3540 C 2.6248 1.0274 1.1895 C -1.9393 2.1975 5.8257 C 4.0344 0.8919 1.2125 C -2.9131 3.1895 5.8682 H 1.6953 1.5890 6.7376 C -3.3511 3.7433 4.6467 H 3.4970 3.3374 6.8335 C -2.7625 3.3197 3.4598 H 4.4899 4.1603 4.6236 C -1.7246 2.3429 3.4786 H 3.7140 3.1062 2.4950 C -1.0273 2.6249 1.1895 H 4.5616 0.8186 2.1720 C -0.8917 4.0344 1.2125 N 1.7569 1.3610 -4.6746 H -1.5894 1.6950 6.7375 N 1.8556 1.0918 -2.3540 H -3.3375 3.4969 6.8336 C 2.1973 1.9396 -5.8257 H -4.1605 4.4897 4.6236 C 3.1893 2.9133 -5.8682 H -3.1062 3.7141 2.4951 C 3.7429 3.3515 -4.6466 H -0.8179 4.5617 2.1720 C 3.3194 2.7628 -3.4597 N -1.3610 1.7570 -4.6746 C 2.3427 1.7248 -3.4786 N -1.0918 1.8557 -2.3540 C 2.6248 1.0274 -1.1895 C -1.9396 2.1973 -5.8257 C 4.0343 0.8920 -1.2126 C -2.9134 3.1892 -5.8682 H 1.6952 1.5892 -6.7376 C -3.3516 3.7429 -4.6467 H 3.4965 3.3379 -6.8335 C -2.7628 3.3194 -3.4597 H 4.4894 4.1608 -4.6235 C -1.7248 2.3428 -3.4786 H 3.7135 3.1067 -2.4950

atom x y z atom x y z C -1.0274 2.6249 -1.1895 H 4.5616 0.8187 -2.1720 C -0.8918 4.0344 -1.2126 N -1.9441 -1.0212 0.0000 H -1.5895 1.6949 -6.7375 C -4.7246 -0.7998 0.0000 H -3.3380 3.4965 -6.8335 H -5.8144 -0.6399 -0.0001 H -4.1611 4.4892 -4.6235 N -1.7571 -1.3607 4.6746 H -3.1067 3.7137 -2.4950 N -1.8558 -1.0916 2.3540 H -0.8181 4.5616 -2.1720 C -2.1976 -1.9393 5.8257 N 1.0212 -1.9441 0.0000 C -3.1896 -2.9129 5.8682 C 0.7999 -4.7246 0.0000 C -3.7433 -3.3511 4.6467 H 0.6399 -5.8144 -0.0001 C -3.3197 -2.7625 3.4597 N 1.3608 -1.7570 4.6746 C -2.3429 -1.7246 3.4786 N 1.0917 -1.8557 2.3540 C -2.6249 -1.0274 1.1895 C 1.9393 -2.1975 5.8257 C -4.0344 -0.8919 1.2126 C 2.9130 -3.1895 5.8682 H -1.6953 -1.5890 6.7376 C 3.3511 -3.7433 4.6467 H -3.4969 -3.3374 6.8335 C 2.7624 -3.3198 3.4597 H -4.4898 -4.1604 4.6236 C 1.7246 -2.3429 3.4785 H -3.7139 -3.1063 2.4950 C 1.0273 -2.6249 1.1895 H -4.5617 -0.8185 2.1720 C 0.8919 -4.0344 1.2126 N -1.7569 -1.3610 -4.6746 H 1.5892 -1.6951 6.7375 N -1.8557 -1.0917 -2.3540 H 3.3375 -3.4968 6.8335 C -2.1974 -1.9396 -5.8257 H 4.1604 -4.4898 4.6236 C -3.1893 -2.9133 -5.8681 H 3.1062 -3.7140 2.4950 C -3.7429 -3.3516 -4.6466 H 0.8182 -4.5617 2.1720 C -3.3194 -2.7628 -3.4597 N 1.3610 -1.7569 -4.6746 C -2.3427 -1.7248 -3.4786 N 1.0918 -1.8557 -2.3540 C -2.6248 -1.0274 -1.1895 C 1.9397 -2.1972 -5.8257 C -4.0344 -0.8920 -1.2126 C 2.9134 -3.1892 -5.8681 H -1.6952 -1.5892 -6.7376 C 3.3516 -3.7429 -4.6466 H -3.4965 -3.3380 -6.8335 C 2.7628 -3.3194 -3.4597 H -4.4894 -4.1609 -4.6235 C 1.7248 -2.3427 -3.4785 H -3.7135 -3.1067 -2.4950 C 1.0274 -2.6248 -1.1895 H -4.5617 -0.8186 -2.1720 C 0.8919 -4.0344 -1.2126

Table 5.5: Atomic coordinates of Mo₂MnMo₂(tpda)₄(NCS)₂(helical conformation)

atom x y z atom x y z

Mo -0.0003 0.0000 2.5039 H -4.0690 -2.5182 2.3153 Mo -0.0003 -0.0001 4.5962 C -2.5907 -1.3032 3.3553 Mo -0.0004 -0.0001 -2.5040 C -2.8510 -0.3172 1.1535 Mo -0.0003 0.0000 -4.5963 C -4.2668 -0.2355 1.1921 Mn -0.0004 -0.0001 -0.0001 H -4.8065 -0.3563 2.1387 N -0.0003 2.1827 -0.0001 N -1.0716 -1.9540 -4.5599 C 0.0022 4.9582 0.0005 N -0.6281 -2.0655 -2.2646 H 0.0036 6.0601 0.0008 C -1.6671 -2.4335 -5.6846 N -1.0721 1.9537 4.5597 H -1.4178 -1.8876 -6.6056 N -0.6286 2.0652 2.2644 C -2.5508 -3.5089 -5.6888 C -1.6677 2.4332 5.6844 H -2.9998 -3.8437 -6.6337 H -1.4186 1.8872 6.6054 C -2.8767 -4.1033 -4.4528 C -2.5511 3.5088 5.6885 H -3.6242 -4.9097 -4.3939 H -3.0001 3.8436 6.6334 C -2.2561 -3.6444 -3.2931 C -2.8764 4.1037 4.4526 H -2.5173 -4.0695 -2.3160 H -3.6236 4.9104 4.3937 C -1.3020 -2.5912 -3.3557 C -2.2559 3.6446 3.2930 C -0.3162 -2.8511 -1.1537 H -2.5167 4.0700 2.3158 C -0.2336 -4.2669 -1.1921 C -1.3024 2.5909 3.3555 H -0.3533 -4.8068 -2.1387 C -0.3164 2.8509 1.1536 N 1.0713 1.9539 -4.5599 C -0.2335 4.2666 1.1924 N 0.6280 2.0651 -2.2646 H -0.3531 4.8062 2.1391 C 1.6674 2.4330 -5.6844 N 0.0004 -2.1828 -0.0002 H 1.4180 1.8874 -6.6056 C 0.0018 -4.9583 0.0000 C 2.5511 3.5085 -5.6884 H 0.0028 -6.0602 -0.0001 H 3.0003 3.8432 -6.6332 N 1.0718 -1.9537 4.5597 C 2.8762 4.1034 -4.4525 N 0.6285 -2.0650 2.2644 H 3.6236 4.9099 -4.3934 C 1.6677 -2.4329 5.6844 C 2.2555 3.6444 -3.2929 H 1.4183 -1.8872 6.6055 H 2.5163 4.0697 -2.3157 C 2.5514 -3.5083 5.6884 C 1.3021 2.5905 -3.3556 H 3.0005 -3.8431 6.6333 C 0.3169 2.8508 -1.1536 C 2.8768 -4.1031 4.4525 C 0.2368 4.2667 -1.1917 H 3.6240 -4.9098 4.3935 H 0.3587 4.8067 -2.1379 C 2.2561 -3.6441 3.2928 N -1.9539 1.0722 -4.5596 H 2.5168 -4.0696 2.3157 N -2.0654 0.6286 -2.2644

atom x y z atom x y z C 1.3025 -2.5905 3.3555 C -2.4332 1.6681 -5.6842 C 0.3171 -2.8508 1.1535 H -1.8876 1.4186 -6.6053 C 0.2365 -4.2666 1.1920 C -3.5080 2.5524 -5.6881 H 0.3579 -4.8064 2.1384 H -3.8428 3.0017 -6.6329 N 2.1823 0.0003 -0.0001 C -4.1023 2.8784 -4.4520 C 4.9578 -0.0003 0.0002 H -4.9085 3.6261 -4.3929 H 6.0597 -0.0006 0.0003 C -3.6436 2.2573 -3.2925 N 1.9530 1.0727 4.5594 H -4.0687 2.5183 -2.3152 N 2.0646 0.6291 2.2642 C -2.5908 1.3028 -3.3553 C 2.4324 1.6683 5.6841 C -2.8512 0.3169 -1.1535 H 1.8868 1.4187 6.6053 C -4.2670 0.2358 -1.1917 C 3.5072 2.5527 5.6881 H -4.8070 0.3569 -2.1381 H 3.8420 3.0018 6.6330 N 1.9533 -1.0723 -4.5596 C 4.1013 2.8789 4.4520 N 2.0648 -0.6287 -2.2644 H 4.9077 3.6264 4.3931 C 2.4326 -1.6680 -5.6843 C 3.6426 2.2580 3.2924 H 1.8871 -1.4184 -6.6054 H 4.0678 2.5189 2.3152 C 3.5074 -2.5525 -5.6882 C 2.5901 1.3031 3.3553 H 3.8422 -3.0016 -6.6330 C 2.8504 0.3171 1.1535 C 4.1014 -2.8787 -4.4521 C 4.2662 0.2354 1.1921 H 4.9076 -3.6264 -4.3930 H 4.8059 0.3560 2.1386 C 3.6427 -2.2577 -3.2925 N -2.1829 -0.0004 -0.0001 H 4.0677 -2.5188 -2.3153 C -4.9584 0.0003 0.0003 C 2.5902 -1.3029 -3.3554 H -6.0603 0.0006 0.0004 C 2.8505 -0.3169 -1.1535 N -1.9537 -1.0727 4.5595 C 4.2663 -0.2358 -1.1918 N -2.0652 -0.6292 2.2642 H 4.8063 -0.3568 -2.1382 C -2.4330 -1.6686 5.6841 N -0.0003 0.0001 -6.8880 H -1.8873 -1.4191 6.6052 C -0.0004 0.0001 -8.0904 C -3.5080 -2.5527 5.6880 S -0.0004 0.0001 -9.7038 H -3.8429 -3.0018 6.6329 N -0.0004 -0.0001 6.8879 C -4.1025 -2.8784 4.4520 C -0.0004 -0.0001 8.0903 H -4.9090 -3.6258 4.3930 S -0.0005 0.0000 9.7037 C -3.6437 -2.2575 3.2924

Table 5.6: Atomic coordinates of Mo₂FeMo₂(tpda)₄(NCS)₂(meso conformation)

atom x y z atom x y z

Fe 0.0000 0.0000 0.0000 H 1.6093 -1.6736 -6.7237 Mo 0.0000 0.0000 4.6547 H 3.3627 -3.4707 -6.8169 Mo 0.0000 0.0000 2.5479 H 4.1672 -4.4785 -4.6072 Mo 0.0000 0.0000 -4.6547 H 3.0923 -3.7205 -2.4824 Mo 0.0000 0.0000 -2.5479 H 0.8192 -4.5637 -2.1715 N 0.0000 0.0000 6.9335 N 1.9387 0.9737 0.0000 C 0.0000 0.0000 8.1358 C 4.7258 0.7832 0.0000 S 0.0000 0.0000 9.7487 H 5.8164 0.6286 0.0000 N 0.0000 0.0000 -6.9335 N 1.7513 1.3629 4.6639 C 0.0000 0.0000 -8.1358 N 1.8582 1.0788 2.3492 S 0.0000 0.0000 -9.7487 C 2.1858 1.9486 5.8136 N -0.9630 1.9394 0.0000 C 3.1790 2.9213 5.8548 C -0.7925 4.7295 0.0000 C 3.7403 3.3505 4.6337 H -0.6444 5.8210 0.0000 C 3.3226 2.7547 3.4481 N -1.3617 1.7522 4.6636 C 2.3440 1.7188 3.4689 N -1.0747 1.8614 2.3493 C 2.6232 1.0008 1.1869 C -1.9520 2.1821 5.8126 C 4.0341 0.8750 1.2110 C -2.9284 3.1716 5.8533 H 1.6783 1.6052 6.7249 C -3.3563 3.7338 4.6321 H 3.4814 3.3519 6.8189 C -2.7559 3.3204 3.4473 H 4.4884 4.1583 4.6096 C -1.7165 2.3456 3.4690 H 3.7224 3.0916 2.4833 C -0.9977 2.6257 1.1875 H 4.5598 0.8084 2.1717 C -0.8810 4.0373 1.2109 N 1.7512 1.3631 -4.6639 H -1.6093 1.6736 6.7237 N 1.8582 1.0788 -2.3492 H -3.3623 3.4710 6.8169 C 2.1856 1.9488 -5.8136 H -4.1670 4.4788 4.6072 C 3.1788 2.9215 -5.8548 H -3.0920 3.7209 2.4825 C 3.7400 3.3508 -4.6336 H -0.8192 4.5638 2.1714 C 3.3224 2.7549 -3.4481 N -1.3619 1.7521 -4.6636 C 2.3439 1.7189 -3.4689 N -1.0748 1.8613 -2.3493 C 2.6232 1.0009 -1.1869 C -1.9521 2.1819 -5.8126 C 4.0341 0.8750 -1.2110 C -2.9287 3.1714 -5.8533 H 1.6782 1.6053 -6.7249 C -3.3566 3.7335 -4.6321 H 3.4812 3.3522 -6.8189 C -2.7561 3.3202 -3.4473 H 4.4881 4.1587 -4.6096 C -1.7166 2.3455 -3.4690 H 3.7222 3.0919 -2.4833

atom x y z atom x y z C -0.9977 2.6256 -1.1876 H 4.5597 0.8085 -2.1718 C -0.8810 4.0373 -1.2109 N -1.9387 -0.9737 0.0000 H -1.6094 1.6736 -6.7237 C -4.7258 -0.7833 0.0000 H -3.3626 3.4708 -6.8169 H -5.8164 -0.6287 0.0000 H -4.1673 4.4785 -4.6072 N -1.7513 -1.3629 4.6639 H -3.0923 3.7206 -2.4824 N -1.8582 -1.0788 2.3492 H -0.8193 4.5637 -2.1715 C -2.1857 -1.9486 5.8136 N 0.9629 -1.9394 0.0000 C -3.1790 -2.9213 5.8548 C 0.7924 -4.7295 0.0000 C -3.7403 -3.3506 4.6336 H 0.6444 -5.8210 0.0000 C -3.3226 -2.7547 3.4481 N 1.3618 -1.7521 4.6636 C -2.3440 -1.7188 3.4689 N 1.0747 -1.8614 2.3493 C -2.6232 -1.0008 1.1869 C 1.9520 -2.1820 5.8126 C -4.0341 -0.8750 1.2110 C 2.9284 -3.1716 5.8533 H -1.6782 -1.6053 6.7249 C 3.3563 -3.7338 4.6321 H -3.4814 -3.3519 6.8189 C 2.7559 -3.3204 3.4473 H -4.4883 -4.1584 4.6096 C 1.7165 -2.3456 3.4690 H -3.7224 -3.0916 2.4833 C 0.9976 -2.6257 1.1875 H -4.5598 -0.8085 2.1717 C 0.8809 -4.0373 1.2109 N -1.7512 -1.3631 -4.6639 H 1.6092 -1.6737 6.7237 N -1.8582 -1.0788 -2.3492 H 3.3624 -3.4710 6.8169 C -2.1856 -1.9488 -5.8135 H 4.1669 -4.4788 4.6072 C -3.1788 -2.9215 -5.8547 H 3.0920 -3.7208 2.4824 C -3.7400 -3.3509 -4.6336 H 0.8191 -4.5638 2.1714 C -3.3224 -2.7549 -3.4481 N 1.3619 -1.7520 -4.6636 C -2.3439 -1.7189 -3.4689 N 1.0748 -1.8613 -2.3493 C -2.6232 -1.0009 -1.1869 C 1.9522 -2.1819 -5.8126 C -4.0341 -0.8751 -1.2110 C 2.9287 -3.1714 -5.8532 H -1.6782 -1.6053 -6.7249 C 3.3567 -3.7335 -4.6321 H -3.4811 -3.3522 -6.8189 C 2.7561 -3.3202 -3.4472 H -4.4881 -4.1587 -4.6095 C 1.7167 -2.3455 -3.4690 H -3.7221 -3.0919 -2.4833 C 0.9977 -2.6256 -1.1876 H -4.5597 -0.8085 -2.1718 C 0.8810 -4.0373 -1.2109

Table 5.7: Atomic coordinates of Mo₂FeMo₂(tpda)₄(NCS)₂(helical conformation)

atom x y z atom x y z

Mo 0.0000 0.0000 2.4588 H -4.0393 -2.5714 2.3022 Mo 0.0000 0.0000 4.5619 C -2.5667 -1.3482 3.3415 Mo 0.0000 0.0000 -2.4587 C -2.8285 -0.3426 1.1490 Mo 0.0000 0.0000 -4.5618 C -4.2451 -0.2742 1.1839 Fe 0.0000 0.0000 0.0000 H -4.7838 -0.4275 2.1263 N -0.0032 2.1515 -0.0058 N -1.1162 -1.9251 -4.5426 C 0.0011 4.9371 -0.0014 N -0.6649 -2.0501 -2.2558 H 0.0029 6.0390 0.0003 C -1.7284 -2.3865 -5.6659 N -1.1198 1.9250 4.5332 H -1.4765 -1.8391 -6.5851 N -0.6705 2.0442 2.2436 C -2.6271 -3.4494 -5.6703 C -1.7274 2.3925 5.6563 H -3.0884 -3.7709 -6.6140 H -1.4733 1.8492 6.5773 C -2.9487 -4.0513 -4.4367 C -2.6259 3.4557 5.6582 H -3.7046 -4.8500 -4.3785 H -3.0842 3.7819 6.6017 C -2.3130 -3.6101 -3.2784 C -2.9525 4.0507 4.4226 H -2.5709 -4.0398 -2.3023 H -3.7091 4.8485 4.3628 C -1.3482 -2.5666 -3.3414 C -2.3205 3.6034 3.2644 C -0.3428 -2.8285 -1.1490 H -2.5809 4.0282 2.2867 C -0.2747 -4.2451 -1.1839 C -1.3553 2.5610 3.3298 H -0.4285 -4.7837 -2.1262 C -0.3462 2.8264 1.1385 N 1.1162 1.9251 -4.5426 C -0.2742 4.2422 1.1792 N 0.6649 2.0501 -2.2558 H -0.4266 4.7779 2.1235 C 1.7284 2.3865 -5.6659 N 0.0031 -2.1515 -0.0058 H 1.4764 1.8391 -6.5851 C -0.0015 -4.9371 -0.0014 C 2.6272 3.4492 -5.6703 H -0.0034 -6.0390 0.0003 H 3.0886 3.7707 -6.6140 N 1.1197 -1.9250 4.5332 C 2.9491 4.0510 -4.4367 N 0.6705 -2.0442 2.2436 H 3.7052 4.8495 -4.3785 C 1.7272 -2.3926 5.6563 C 2.3133 3.6099 -3.2783 H 1.4729 -1.8493 6.5774 H 2.5714 4.0394 -2.3022 C 2.6260 -3.4556 5.6582 C 1.3483 2.5666 -3.3414 H 3.0842 -3.7818 6.6018 C 0.3429 2.8285 -1.1489 C 2.9530 -4.0502 4.4226 C 0.2745 4.2451 -1.1838 H 3.7098 -4.8479 4.3629 H 0.4283 4.7838 -2.1261 C 2.3210 -3.6030 3.2643 N -1.9250 1.1197 -4.5332 H 2.5816 -4.0276 2.2867 N -2.0441 0.6706 -2.2435

atom x y z atom x y z C 1.3553 -2.5610 3.3298 C -2.3927 1.7272 -5.6563 C 0.3463 -2.8265 1.1385 H -1.8494 1.4729 -6.5774 C 0.2740 -4.2422 1.1792 C -3.4559 2.6257 -5.6582 H 0.4263 -4.7780 2.1234 H -3.7821 3.0839 -6.6018 N 2.1515 -0.0034 0.0059 C -4.0507 2.9525 -4.4227 C 4.9371 0.0010 0.0014 H -4.8486 3.7091 -4.3630 H 6.0390 0.0026 -0.0003 C -3.6034 2.3206 -3.2644 N 1.9251 1.1162 4.5427 H -4.0281 2.5811 -2.2868 N 2.0502 0.6647 2.2559 C -2.5611 1.3553 -3.3298 C 2.3865 1.7282 5.6660 C -2.8264 0.3465 -1.1384 H 1.8393 1.4762 6.5852 C -4.2421 0.2744 -1.1792 C 3.4492 2.6272 5.6703 H -4.7779 0.4270 -2.1234 H 3.7708 3.0885 6.6140 N 1.9249 -1.1196 -4.5332 C 4.0508 2.9492 4.4366 N 2.0441 -0.6706 -2.2436 H 4.8493 3.7053 4.3784 C 2.3926 -1.7270 -5.6564 C 3.6097 2.3134 3.2783 H 1.8494 -1.4727 -6.5774 H 4.0392 2.5714 2.3022 C 3.4558 -2.6256 -5.6583 C 2.5667 1.3481 3.3415 H 3.7821 -3.0837 -6.6020 C 2.8285 0.3425 1.1490 C 4.0505 -2.9525 -4.4228 C 4.2451 0.2741 1.1839 H 4.8483 -3.7092 -4.3631 H 4.7838 0.4273 2.1263 C 3.6032 -2.3207 -3.2645 N -2.1515 0.0034 0.0059 H 4.0279 -2.5812 -2.2869 C -4.9371 -0.0010 0.0014 C 2.5610 -1.3552 -3.3298 H -6.0390 -0.0026 -0.0003 C 2.8264 -0.3464 -1.1384 N -1.9252 -1.1162 4.5427 C 4.2421 -0.2743 -1.1792 N -2.0502 -0.6647 2.2558 H 4.7779 -0.4268 -2.1234 C -2.3865 -1.7283 5.6660 N -0.0001 0.0000 -6.8442 H -1.8392 -1.4764 6.5852 C -0.0001 0.0000 -8.0465 C -3.4492 -2.6273 5.6703 S -0.0001 0.0000 -9.6601 H -3.7708 -3.0886 6.6140 N 0.0000 0.0000 6.8442 C -4.0509 -2.9492 4.4366 C 0.0000 0.0000 8.0465 H -4.8494 -3.7053 4.3784 S -0.0001 0.0001 9.6601 C -3.6098 -2.3134 3.2783

Table 5.8: Atomic coordinates of Mo₂Mn(npo)₄(NCS)₂

atom x y z atom x y z

Mo 7.5007 7.2071 3.0619 H 9.0678 12.9272 4.7286 Mo 6.0527 7.1301 4.5936 C 7.7796 11.2194 5.1269 Mn 4.0668 7.0270 6.6981 C 7.4433 9.8903 4.7083 S 10.9756 7.3926 -0.6741 C 7.0536 11.7586 6.2438 S 0.7053 6.8731 10.1385 H 7.2882 12.7771 6.5906 O 3.8367 5.1150 5.7989 C 6.0868 11.0076 6.8608 O 4.8817 8.9696 6.9733 H 5.5099 11.3790 7.7188 O 6.1272 7.9863 1.6793 C 5.7808 9.6623 6.3965 O 8.9966 6.4314 4.3163 C 1.5470 8.1276 5.3195 N 6.9776 5.1308 2.4069 H 1.3187 7.8781 6.3676 N 5.3959 5.1022 4.1057 C 0.5550 8.6473 4.4641 N 8.0819 9.2856 3.6538 H -0.4629 8.8103 4.8443 N 6.4778 9.1477 5.3254 C 0.9052 8.9400 3.1495 N 2.8144 7.8997 4.9387 H 0.1680 9.3464 2.4390 N 4.4926 7.9380 3.2975 C 2.2322 8.7134 2.7117 N 5.9335 6.1871 7.8023 C 3.1799 8.1820 3.6546 N 7.4738 6.3137 6.0366 C 2.6770 8.9899 1.3761 N 9.0726 7.2899 1.3991 H 1.9604 9.3952 0.6451 N 2.6940 6.9544 8.1536 C 3.9830 8.7466 1.0313 C 7.6031 4.5297 1.3722 H 4.3786 8.9409 0.0254 H 8.3811 5.1365 0.8863 C 4.8987 8.2139 2.0085 C 7.2936 3.2307 0.9377 C 5.6367 5.8781 9.0750 H 7.8415 2.8041 0.0865 H 4.5932 6.0672 9.3726 C 6.2928 2.5147 1.6003 C 6.5698 5.3496 9.9891 H 6.0221 1.4935 1.2898 H 6.2567 5.1180 11.0165 C 5.6183 3.1117 2.6866 C 7.8735 5.1367 9.5511 C 5.9915 4.4419 3.0694 H 8.6424 4.7271 10.2253 C 4.5728 2.4800 3.4441 C 8.2236 5.4508 8.2157 H 4.2620 1.4584 3.1753 C 7.2051 5.9853 7.3515 C 3.9781 3.1485 4.4828 C 9.5419 5.2614 7.6829 H 3.1749 2.7043 5.0867 H 10.3301 4.8528 8.3340 C 4.3932 4.4990 4.8337 C 9.7995 5.5898 6.3758 C 9.0468 9.9700 3.0030 H 10.7886 5.4647 5.9147 H 9.5166 9.4277 2.1697 C 8.7486 6.1231 5.5461 C 9.4320 11.2742 3.3530 C 9.8834 7.3357 0.5153 H 10.2262 11.7720 2.7797 C 1.8452 6.9184 9.0010 C 8.7936 11.9052 4.4243

Table 5.9: Atomic coordinates of Mo₂Fe(npo)₄(NCS)₂

atom x y z atom x y z

Mo 3.8659 2.6301 17.3078 H 2.3159 8.3479 15.6153 Mo 5.3153 2.5578 15.7687 C 3.6000 6.6334 15.2293 Fe 7.2287 2.4653 13.7364 C 3.9283 5.3050 15.6580 S 0.3707 2.7711 20.9602 C 4.3338 7.1617 14.1115 S 10.4897 2.3051 10.2685 H 4.1045 8.1787 13.7572 N 4.3995 0.5590 17.9546 C 5.3021 6.4038 13.5014 N 5.9703 0.5470 16.2460 H 5.8828 6.7704 12.6438 N 3.2864 4.7042 16.7137 C 5.5977 5.0653 13.9762 N 4.8933 4.5588 15.0460 C 5.7689 1.3484 11.3111 N 5.4675 1.6487 12.5881 H 6.8103 1.5411 11.0179 N 3.9023 1.7483 14.3319 C 4.8462 0.8245 10.3879 N 8.5197 3.3040 15.3849 H 5.1715 0.6039 9.3619 N 6.8718 3.3603 17.0537 C 3.5377 0.5998 10.8098 N 2.3268 2.7084 18.9381 H 2.7770 0.1923 10.1254 N 8.5688 2.3975 12.3127 C 3.1786 0.9015 12.1437 O 7.5085 0.5978 14.5397 C 4.1876 1.4342 13.0215 O 6.4988 4.3548 13.4155 C 1.8574 0.7020 12.6667 O 2.3731 1.8514 16.0458 H 1.0771 0.2948 12.0053 O 5.2509 3.4129 18.6841 C 1.5850 1.0182 13.9740 C 3.7871 -0.0573 18.9920 H 0.5921 0.8837 14.4239 H 3.0086 0.5367 19.4911 C 2.6259 1.5504 14.8161 C 4.1102 -1.3556 19.4125 C 9.7882 3.5281 14.9948 H 3.5721 -1.7923 20.2650 H 10.0092 3.2740 13.9487 C 5.1114 -2.0624 18.7372 C 10.7888 4.0478 15.8358 H 5.3902 -3.0838 19.0389 H 11.8023 4.2040 15.4407 C 5.7729 -1.4526 17.6501 C 10.4586 4.3504 17.1548 C 5.3855 -0.1219 17.2820 H 11.2058 4.7580 17.8538 C 6.8171 -2.0691 16.8772 C 9.1371 4.1296 17.6059 H 7.1377 -3.0904 17.1348 C 8.1755 3.5966 16.6769 C 7.3998 -1.3883 15.8372 C 8.7064 4.4121 18.9455 H 8.2010 -1.8242 15.2244 H 9.4332 4.8185 19.6659 C 6.9710 -0.0427 15.5051 C 7.4046 4.1736 19.3093 C 2.3205 5.3993 17.3578 H 7.0235 4.3730 20.3197 H 1.8444 4.8669 18.1931 C 6.4760 3.6394 18.3457 C 1.9430 6.7012 16.9986 C 1.4922 2.7338 19.8004 H 1.1488 7.2051 17.5666 C 9.3909 2.3578 11.4390 C 2.5864 7.3265 15.9250

Table 5.10: Atomic coordinates of Mo₂Co(npo)₄(NCS)₂

atom x y z atom x y z

Mo 4.3977 7.0574 6.3087 H 9.0274 12.9386 4.6575 Mo 5.8416 7.1410 4.7649 C 7.7542 11.2187 5.0592 Co 7.6772 7.2440 2.7986 C 7.4194 9.8864 4.6347 S 10.9188 7.4213 -0.6856 C 7.0567 11.7719 6.1845 S 0.8416 6.9110 9.8907 H 7.3064 12.7905 6.5187 O 3.8206 5.1080 5.7615 C 6.0939 11.0322 6.8251 O 4.8766 9.0022 6.9585 H 5.5325 11.4091 7.6906 O 6.1067 7.9675 1.7137 C 5.7864 9.7026 6.3638 O 8.9077 6.5053 4.2503 C 1.5596 8.1258 5.3628 N 6.9935 5.1768 2.3652 H 1.3518 7.8680 6.4103 N 5.3851 5.1379 4.0755 C 0.5669 8.6506 4.5211 N 8.0457 9.2958 3.5719 H -0.4441 8.8116 4.9200 N 6.4499 9.1529 5.2880 C 0.8890 8.9552 3.1940 N 2.8288 7.8984 4.9571 H 0.1348 9.3660 2.5047 N 4.4541 7.9495 3.3050 C 2.2034 8.7305 2.7342 N 5.9004 6.2088 7.7319 C 3.1610 8.1958 3.6576 N 7.4354 6.3415 6.0018 C 2.6615 8.9998 1.3968 N 9.0072 7.3239 1.3757 H 1.9499 9.4092 0.6627 N 2.8823 6.9601 7.9540 C 3.9643 8.7472 1.0498 C 7.6146 4.5698 1.3407 H 4.3535 8.9394 0.0408 H 8.3969 5.1669 0.8502 C 4.8954 8.2056 2.0269 C 7.3103 3.2674 0.8990 C 5.5947 5.8884 9.0087 H 7.8623 2.8396 0.0504 H 4.5507 6.0768 9.2960 C 6.3089 2.5587 1.5558 C 6.5281 5.3556 9.9110 H 6.0333 1.5377 1.2489 H 6.2087 5.1165 10.9345 C 5.6307 3.1617 2.6414 C 7.8435 5.1421 9.4844 C 6.0075 4.4954 3.0246 H 8.6030 4.7278 10.1660 C 4.5854 2.5097 3.3772 C 8.1999 5.4648 8.1581 H 4.2872 1.4895 3.0910 C 7.1867 6.0026 7.2978 C 3.9748 3.1595 4.4212 C 9.5134 5.2943 7.5965 H 3.1707 2.7049 5.0155 H 10.3144 4.8832 8.2307 C 4.3869 4.4938 4.7748 C 9.7560 5.6400 6.2918 C 8.9911 9.9920 2.9199 H 10.7437 5.5244 5.8250 H 9.4581 9.4658 2.0751 C 8.6910 6.1811 5.4627 C 9.3814 11.3003 3.2664 C 9.8205 7.3656 0.4982 H 10.1649 11.8049 2.6838 C 2.0128 6.9386 8.7816 C 8.7572 11.9174 4.3463

Table 5.11: Atomic coordinates of Mo₂Ni(npo)₄(NCS)₂

atom x y z atom x y z

Mo 4.3653 7.0248 6.3032 H 9.0120 12.8550 4.5904 Mo 5.8009 7.1086 4.7540 C 7.7208 11.1559 5.0267 Ni 7.5675 7.2064 2.8529 C 7.3709 9.8241 4.6203 S 11.0005 7.2626 -0.5089 C 7.0327 11.7242 6.1508 S 0.8092 6.9714 9.8454 H 7.2916 12.7439 6.4744 O 3.7786 5.0753 5.7681 C 6.0669 10.9985 6.8052 O 4.8376 8.9692 6.9582 H 5.5146 11.3901 7.6700 O 6.0596 7.9579 1.6553 C 5.7470 9.6671 6.3584 O 8.9136 6.4500 4.2139 C 1.5333 8.0899 5.3556 N 6.9273 5.1950 2.3686 H 1.3288 7.8288 6.4026 N 5.3308 5.1168 4.0782 C 0.5358 8.6158 4.5213 N 7.9814 9.2113 3.5623 H -0.4735 8.7740 4.9250 N 6.4010 9.1079 5.2849 C 0.8535 8.9245 3.1944 N 2.8014 7.8654 4.9441 H 0.0966 9.3363 2.5085 N 4.4234 7.9226 3.2820 C 2.1655 8.7030 2.7287 N 5.8891 6.1777 7.7068 C 3.1307 8.1662 3.6437 N 7.4191 6.3047 5.9657 C 2.6124 8.9791 1.3888 N 8.9231 7.2949 1.3938 H 1.8938 9.3904 0.6623 N 2.8791 6.9281 7.9425 C 3.9113 8.7306 1.0316 C 7.5501 4.6154 1.3297 H 4.2941 8.9271 0.0210 H 8.3209 5.2345 0.8486 C 4.8571 8.1852 1.9973 C 7.2533 3.3156 0.8722 C 5.5879 5.8607 8.9855 H 7.8050 2.9086 0.0135 H 4.5451 6.0516 9.2759 C 6.2649 2.5845 1.5231 C 6.5225 5.3284 9.8860 H 5.9998 1.5655 1.2009 H 6.2070 5.0921 10.9113 C 5.5855 3.1629 2.6217 C 7.8349 5.1117 9.4528 C 5.9520 4.4928 3.0200 H 8.5974 4.6973 10.1311 C 4.5493 2.4961 3.3580 C 8.1862 5.4304 8.1249 H 4.2572 1.4765 3.0635 C 7.1728 5.9691 7.2647 C 3.9378 3.1300 4.4123 C 9.4989 5.2533 7.5629 H 3.1407 2.6612 5.0053 H 10.2990 4.8417 8.1981 C 4.3407 4.4640 4.7762 C 9.7402 5.5936 6.2585 C 8.9295 9.8841 2.8903 H 10.7262 5.4739 5.7889 H 9.3774 9.3339 2.0500 C 8.6772 6.1376 5.4230 C 9.3342 11.1934 3.2205 C 9.8046 7.2595 0.5882 H 10.1189 11.6802 2.6246 C 1.9965 6.9468 8.7564 C 8.7267 11.8329 4.2962

Table 5.12: Atomic coordinates of Mo₂Mn(dpa)₄(NCS)₂

atom x y z atom x y z

Mo 0.0857 0.0768 -2.2429 C 4.1924 2.9700 2.0364 Mo 0.0994 0.0723 -0.1387 H 5.0102 3.6992 1.9233 Mn 0.1187 0.0666 2.6828 C 3.5444 2.8006 3.2745 N 0.0648 2.2960 -2.2565 H 3.8402 3.3610 4.1720 N -0.3650 2.1858 0.0333 C 2.4773 1.9029 3.3240 N -0.9866 2.0115 2.2888 H 1.9082 1.7450 4.2533 N 2.3046 0.0963 -2.2755 C -0.1804 -2.8441 -3.3962 N 2.2147 0.5357 0.0134 H -0.2868 -2.2316 -4.3031 N 2.0604 1.1677 2.2674 C -0.3488 -4.2258 -3.4196 N 0.1044 -2.1425 -2.2659 H -0.5822 -4.7305 -4.3673 N 0.5643 -2.0423 0.0185 C -0.2528 -4.9307 -2.2019 N 1.2159 -1.8781 2.2663 H -0.4377 -6.0152 -2.1616 N -2.1338 0.0575 -2.2469 C 0.0563 -4.2317 -1.0366 N -2.0137 -0.3926 0.0385 H 0.1035 -4.7490 -0.0690 N -1.8288 -1.0345 2.2874 C 0.2733 -2.8267 -1.0813 N 0.0723 0.0805 -4.5777 C 1.3197 -2.5353 1.0713 N 0.1322 0.0625 4.7088 C 2.2565 -3.6019 0.9347 C 0.3334 3.0026 -3.3877 H 2.3996 -4.0741 -0.0456 H 0.4304 2.3939 -4.2982 C 3.0164 -4.0109 2.0288 C 0.4971 4.3849 -3.4081 H 3.7447 -4.8291 1.9130 H 0.7169 4.8939 -4.3567 C 2.8577 -3.3576 3.2656 C 0.4139 5.0850 -2.1867 H 3.4260 -3.6494 4.1595 H 0.5955 6.1700 -2.1446 C 1.9603 -2.2903 3.3182 C 0.1219 4.3807 -1.0202 H 1.8105 -1.7172 4.2465 H 0.0850 4.8944 -0.0502 C -2.8453 0.3374 -3.3722 C -0.0909 2.9752 -1.0673 H -2.2411 0.4413 -4.2848 C -1.1084 2.6725 1.0976 C -4.2274 0.5043 -3.3846 C -2.0507 3.7359 0.9769 H -4.7404 0.7334 -4.3288 H -2.2086 4.2107 0.0002 C -4.9217 0.4120 -2.1606 C -2.7979 4.1383 2.0822 H -6.0062 0.5957 -2.1116 H -3.5310 4.9538 1.9787 C -4.2125 0.1083 -1.0001 C -2.6205 3.4817 3.3146 H -4.7219 0.0642 -0.0281 H -3.1781 3.7683 4.2168 C -2.8077 -0.1072 -1.0558 C -1.7185 2.4176 3.3518 C -2.4965 -1.1442 1.0988 H -1.5544 1.8419 4.2760 C -3.5631 -2.0827 0.9755 C 3.0010 -0.1777 -3.4117 H -4.0438 -2.2306 0.0001 H 2.3841 -0.2761 -4.3166 C -3.9612 -2.8388 2.0763 C 4.3827 -0.3451 -3.4430 H -4.7793 -3.5688 1.9708 H 4.8832 -0.5694 -4.3951 C -3.2971 -2.6743 3.3065 C 5.0931 -0.2600 -2.2278 H -3.5800 -3.2393 4.2053 H 6.1779 -0.4448 -2.1941 C -2.2307 -1.7752 3.3460 C 4.3995 0.0380 -1.0564 H -1.6495 -1.6207 4.2685 H 4.9210 0.0767 -0.0908 C 0.0494 0.0892 -5.7795 C 2.9942 0.2549 -1.0927 S 0.0162 0.1045 -7.3947 C 2.7125 1.2819 1.0705 C 0.1357 0.0571 5.9104 C 3.7786 2.2197 0.9375 S 0.1417 0.0500 7.5202 H 4.2467 2.3714 -0.0435

Table 5.13: Atomic coordinates of Mo₂Fe(dpa)₄(NCS)₂

atom x y z atom x y z

Mo 0.0859 0.0765 -2.2539 C 4.1625 2.9568 2.0607 Mo 0.0995 0.0718 -0.1454 H 5.0024 3.6633 1.9695 Fe 0.1177 0.0658 2.5960 C 3.4521 2.8305 3.2698 N 0.0809 2.2962 -2.2584 H 3.7181 3.4048 4.1680 N -0.3645 2.1743 0.0259 C 2.3606 1.9629 3.2911 N -1.0280 1.9215 2.2575 H 1.7466 1.8479 4.1963 N 2.3046 0.0810 -2.2786 C -0.2058 -2.8493 -3.3928 N 2.2037 0.5353 0.0048 H -0.3129 -2.2428 -4.3033 N 1.9711 1.2082 2.2358 C -0.3859 -4.2298 -3.4070 N 0.0897 -2.1425 -2.2687 H -0.6281 -4.7380 -4.3506 N 0.5636 -2.0319 0.0103 C -0.2918 -4.9280 -2.1855 N 1.2556 -1.7897 2.2345 H -0.4873 -6.0104 -2.1375 N -2.1339 0.0723 -2.2498 C 0.0287 -4.2245 -1.0259 N -2.0030 -0.3924 0.0302 H 0.0732 -4.7357 -0.0549 N -1.7397 -1.0755 2.2545 C 0.2588 -2.8222 -1.0803 N 0.0716 0.0808 -4.5470 C 1.3208 -2.5067 1.0688 N 0.1312 0.0631 4.5755 C 2.2266 -3.6021 0.9609 C 0.3623 3.0088 -3.3825 H 2.3378 -4.1175 -0.0015 H 0.4604 2.4072 -4.2971 C 3.0005 -3.9838 2.0547 C 0.5392 4.3897 -3.3925 H 3.7053 -4.8248 1.9613 H 0.7696 4.9028 -4.3365 C 2.8849 -3.2679 3.2616 C 0.4569 5.0823 -2.1670 H 3.4662 -3.5305 4.1563 H 0.6501 6.1649 -2.1163 C 2.0187 -2.1753 3.2851 C 0.1514 4.3728 -1.0070 H 1.9123 -1.5571 4.1885 H 0.1162 4.8795 -0.0333 C -2.8509 0.3635 -3.3685 C -0.0754 2.9701 -1.0650 H -2.2530 0.4679 -4.2849 C -1.1105 2.6422 1.0954 C -4.2315 0.5427 -3.3713 C -2.0220 3.7342 1.0024 H -4.7481 0.7811 -4.3112 H -2.1472 4.2519 0.0430 C -4.9188 0.4525 -2.1433 C -2.7841 4.1086 2.1068 H -6.0008 0.6474 -2.0864 H -3.4941 4.9465 2.0251 C -4.2049 0.1368 -0.9888 C -2.6505 3.3894 3.3098 H -4.7079 0.0955 -0.0134 H -3.2221 3.6464 4.2123 C -2.8030 -0.0926 -1.0547 C -1.7794 2.3005 3.3190 C -2.4675 -1.1458 1.0959 H -1.6590 1.6799 4.2190 C -3.5634 -2.0527 1.0018 C 3.0067 -0.2047 -3.4082 H -4.0878 -2.1681 0.0448 H 2.3963 -0.3044 -4.3170 C -3.9339 -2.8227 2.1021 C 4.3871 -0.3838 -3.4299 H -4.7752 -3.5286 2.0195 H 4.8914 -0.6177 -4.3777 C -3.2068 -2.7020 3.3017 C 5.0907 -0.2996 -2.2106 H -3.4603 -3.2803 4.2011 H 6.1733 -0.4949 -2.1692 C -2.1148 -1.8348 3.3117 C 4.3921 0.0107 -1.0454 H -1.4884 -1.7242 4.2090 H 4.9071 0.0476 -0.0761 C 0.0507 0.0934 -5.7489 C 2.9894 0.2404 -1.0918 S 0.0186 0.1075 -7.3626 C 2.6826 1.2840 1.0675 C 0.1370 0.0561 5.7772 C 3.7767 2.1917 0.9623 S 0.1423 0.0473 7.3838 H 4.2877 2.3114 -0.0015

Table 5.14: Atomic coordinates of Mo₂Co(dpa)₄(NCS)₂

atom x y z atom x y z

Mo 0.0851 0.0794 -2.2556 C 4.1762 2.9174 2.0832 Mo 0.1025 0.0799 -0.1462 H 5.0181 3.6227 2.0008 Co 0.1220 0.0883 2.4931 C 3.4693 2.7741 3.2910 N 0.0831 2.3036 -2.2598 H 3.7392 3.3333 4.1975 N -0.3569 2.1803 0.0241 C 2.3770 1.9055 3.3036 N -1.0376 1.8931 2.2439 H 1.7664 1.7719 4.2079 N 2.3036 0.0756 -2.2863 C -0.2060 -2.8473 -3.3900 N 2.2088 0.5304 -0.0042 H -0.3158 -2.2420 -4.3009 N 1.9846 1.1701 2.2376 C -0.3802 -4.2283 -3.4035 N 0.0876 -2.1387 -2.2664 H -0.6206 -4.7381 -4.3467 N 0.5569 -2.0248 0.0126 C -0.2813 -4.9258 -2.1817 N 1.2376 -1.7683 2.2375 H -0.4710 -6.0092 -2.1336 N -2.1357 0.0837 -2.2476 C 0.0360 -4.2209 -1.0224 N -2.0018 -0.3783 0.0313 H 0.0830 -4.7317 -0.0514 N -1.7327 -1.0485 2.2593 C 0.2585 -2.8170 -1.0768 N 0.0648 0.0891 -4.5397 C 1.3129 -2.4905 1.0773 N 0.1274 0.0780 4.4713 C 2.2243 -3.5815 0.9809 C 0.3631 3.0162 -3.3837 H 2.3407 -4.1065 0.0243 H 0.4635 2.4147 -4.2981 C 2.9981 -3.9462 2.0814 C 0.5356 4.3979 -3.3944 H 3.7075 -4.7846 1.9983 H 0.7652 4.9111 -4.3384 C 2.8751 -3.2205 3.2804 C 0.4491 5.0910 -2.1697 H 3.4559 -3.4714 4.1788 H 0.6377 6.1745 -2.1200 C 1.9967 -2.1359 3.2944 C 0.1459 4.3813 -1.0091 H 1.8743 -1.5122 4.1917 H 0.1090 4.8884 -0.0357 C -2.8532 0.3778 -3.3651 C -0.0741 2.9778 -1.0666 H -2.2558 0.4844 -4.2816 C -1.1116 2.6330 1.0936 C -4.2339 0.5559 -3.3670 C -2.0232 3.7252 1.0135 H -4.7511 0.7966 -4.3060 H -2.1394 4.2639 0.0647 C -4.9207 0.4603 -2.1391 C -2.7994 4.0717 2.1178 H -6.0030 0.6533 -2.0814 H -3.5099 4.9102 2.0465 C -4.2065 0.1425 -0.9856 C -2.6791 3.3272 3.3057 H -4.7094 0.0985 -0.0103 H -3.2626 3.5633 4.2063 C -2.8036 -0.0831 -1.0519 C -1.8003 2.2434 3.3048 C -2.4617 -1.1275 1.1033 H -1.6789 1.6062 4.1925 C -3.5553 -2.0371 1.0173 C 3.0019 -0.2146 -3.4171 H -4.0846 -2.1584 0.0637 H 2.3891 -0.3164 -4.3238 C -3.9165 -2.8039 2.1236 C 4.3820 -0.3950 -3.4428 H -4.7567 -3.5121 2.0484 H 4.8830 -0.6326 -4.3913 C -3.1839 -2.6773 3.3182 C 5.0895 -0.3064 -2.2260 H -3.4316 -3.2531 4.2207 H 6.1722 -0.5020 -2.1875 C -2.0956 -1.8035 3.3205 C 4.3954 0.0080 -1.0595 H -1.4646 -1.6819 4.2125 H 4.9141 0.0466 -0.0924 C 0.0532 0.0964 -5.7418 C 2.9920 0.2372 -1.1015 S 0.0385 0.0974 -7.3554 C 2.6916 1.2632 1.0685 C 0.1177 0.0734 5.6707 C 3.7870 2.1693 0.9737 S 0.1042 0.0699 7.2855 H 4.2966 2.3017 0.0109

Table 5.15: Atomic coordinates of Mo₂Ni(dpa)₄(NCS)₂

atom x y z atom x y z

Mo 0.0810 0.0777 -2.2689 C 4.1157 2.9104 2.1187 Mo 0.0932 0.0694 -0.1597 H 4.9605 3.6144 2.0558 Ni 0.1111 0.0607 2.4054 C 3.3772 2.7737 3.3076 N 0.0828 2.2986 -2.2686 H 3.6231 3.3372 4.2182 N -0.3547 2.1696 0.0141 C 2.2852 1.9039 3.2981 N -0.9930 1.8772 2.2460 H 1.6505 1.7681 4.1850 N 2.3020 0.0753 -2.2906 C -0.2131 -2.8507 -3.4102 N 2.1948 0.5190 -0.0079 H -0.3259 -2.2452 -4.3202 N 1.9255 1.1654 2.2248 C -0.3835 -4.2321 -3.4264 N 0.0804 -2.1433 -2.2860 H -0.6240 -4.7406 -4.3703 N 0.5466 -2.0314 -0.0082 C -0.2814 -4.9318 -2.2062 N 1.2132 -1.7559 2.2173 H -0.4685 -6.0156 -2.1601 N -2.1400 0.0771 -2.2636 C 0.0350 -4.2284 -1.0458 N -2.0061 -0.3826 0.0144 H 0.0825 -4.7409 -0.0758 N -1.7072 -1.0417 2.2389 C 0.2532 -2.8237 -1.0977 N 0.0626 0.0862 -4.5242 C 1.2923 -2.4917 1.0658 N 0.1188 0.0425 4.4301 C 2.1969 -3.5889 0.9903 C 0.3633 3.0146 -3.3906 H 2.3188 -4.1259 0.0411 H 0.4635 2.4166 -4.3072 C 2.9592 -3.9443 2.1023 C 0.5362 4.3957 -3.3980 H 3.6639 -4.7881 2.0356 H 0.7657 4.9110 -4.3409 C 2.8312 -3.2033 3.2907 C 0.4506 5.0859 -2.1713 H 3.4025 -3.4468 4.1971 H 0.6403 6.1691 -2.1187 C 1.9601 -2.1122 3.2858 C 0.1474 4.3739 -1.0127 H 1.8278 -1.4745 4.1715 H 0.1130 4.8790 -0.0382 C -2.8581 0.3668 -3.3819 C -0.0737 2.9700 -1.0728 H -2.2610 0.4775 -4.2977 C -1.0853 2.6226 1.1016 C -4.2398 0.5363 -3.3856 C -1.9886 3.7221 1.0467 H -4.7573 0.7736 -4.3253 H -2.1213 4.2672 0.1035 C -4.9278 0.4368 -2.1587 C -2.7364 4.0696 2.1708 H -6.0114 0.6230 -2.1027 H -3.4399 4.9157 2.1202 C -4.2134 0.1240 -1.0041 C -2.5960 3.3178 3.3509 H -4.7173 0.0790 -0.0294 H -3.1561 3.5543 4.2661 C -2.8090 -0.0929 -1.0684 C -1.7272 2.2252 3.3261 C -2.4553 -1.1247 1.0957 H -1.5876 1.5793 4.2046 C -3.5532 -2.0294 1.0353 C 3.0073 -0.2086 -3.4186 H -4.1007 -2.1544 0.0924 H 2.4012 -0.3110 -4.3295 C -3.8960 -2.7882 2.1536 C 4.3882 -0.3824 -3.4384 H -4.7407 -3.4930 2.0988 H 4.8947 -0.6144 -4.3855 C -3.1420 -2.6565 3.3334 C 5.0898 -0.2942 -2.2183 H -3.3753 -3.2255 4.2439 H 6.1734 -0.4844 -2.1756 C -2.0513 -1.7851 3.3137 C 4.3889 0.0124 -1.0538 H -1.4029 -1.6487 4.1913 H 4.9025 0.0492 -0.0840 C 0.0839 0.0940 -5.7262 C 2.9846 0.2345 -1.1016 S 0.1163 0.1105 -7.3379 C 2.6585 1.2540 1.0719 C 0.1686 0.1166 5.6242 C 3.7565 2.1580 1.0014 S 0.2342 0.2168 7.2409 H 4.2909 2.2873 0.0518

Bibliography

[1] James D Watson, Francis HC Crick, et al. Molecular structure of nucleic acids.

Nature, 171(4356):737–738, 1953.

[2] Zi Chen, Carmel Majidi, David J Srolovitz, and Mikko Haataja. Tunable helical ribbons. Applied Physics Letters, 98(1):011906, 2011.

[3] Shahaf Armon, Efi Efrati, Raz Kupferman, and Eran Sharon. Geometry and me-chanics in the opening of chiral seed pods. Science, 333(6050):1726–1730, 2011.

[4] Yoel Forterre and Jacques Dumais. Generating helices in nature. Science, 333(6050):1715–1716, 2011.

[5] Zi Chen. Shape transition and multi-stability of helical ribbons: a finite element method study. Archive of Applied Mechanics, 85(3):331–338, 2015.

[6] Asa Gray. Gray’s Lessons in Botany & Vegetable Physiology. Ivison, Blakemann, Taylor & Company, 1868.

[7] Charles Darwin. The movements and habits of climbing plants. D. Appleton, 1888.

[8] Alain Goriely and Michael Tabor. Spontaneous helix hand reversal and tendril perversion in climbing plants. Physical Review Letters, 80(7):1564, 1998.

[9] Wei-Chieh Hung, Marc Sigrist, Shao-An Hua, Lai-Chin Wu, Tsai-Jung Liu, Bih-Yaw Jin, Gene-Hsiang Lee, and Shie-Ming Peng. A heteropentanuclear metal string complex [Mo₂NiMo2 (tpda)4 (NCS)₂] with two linearly aligned quadruply bonded Mo₂units connected by a ni ion and a meso configuration of the complex. Chemical Communications, 52(83):12380–12382, 2016.

[10] Wei-Chieh Hung. Heteropentanuclear metal string complex [Mo₂NiMo₂(tpda)₄(NCS)₂] with a meso-configuration of the complex. PhD thesis, National Taiwan University Chemistry Department, 2017.

[11] Thomas J Hurley and Martin Alvin Robinson. Nickel (ii)-2, 2’-dipyridylamine system. i. synthesis and stereochemistry of the complexes. Inorganic Chemistry, 7(1):33–38, 1968.

[12] Sujittra Aduldecha and Brian Hathaway. Crystal structure and electronic prop-erties of tetrakis [µ3-bis (2-pyridyl) amido] dichlorotrinickel (ii)–water–acetone (1/0.23/0.5). Journal of the Chemical Society, Dalton Transactions, (4):993–998, 1991.

[13] Wei-Cheng Chang, Che-Wei Chang, Marc Sigrist, Shao-An Hua, Tsai-Jung Liu, Gene-Hsiang Lee, Bih-Yaw Jin, Chun-hsien Chen, and Shie-Ming Peng. Nonhel-ical heterometallic [Mo₂M(npo)4 (NCS)2 ] string complexes (M= Fe, Co, Ni) with high single-molecule conductance. Chemical Communications, 53(63):8886–8889, 2017.

[14] Wei-Cheng Chang. Syntheses and Studies of Nonhelical Trinuclear (Mo2/M) Het-erometallic String Complexes with High Single- Molecule Conductance. PhD thesis, National Taiwan University Chemistry Department, 2017.

[15] David W Brogden, Jonathan H Christian, Naresh S Dalal, and John F Berry. Com-pleting the series of group vi heterotrimetallic M₂Cr(dpa)₄Cl₂(M₂= Cr₂, Mo₂, MoW and W₂) compounds and investigating their metal–metal interactions using density functional theory. Inorganica Chimica Acta, 424:241–247, 2015.

[16] Michael Nippe, Eric Victor, and John F Berry. Do metal–metal multiply-bonded

“ligands”have a trans influence? structural and magnetic comparisons of hetero-metallic Cr-Cr··· Co and Mo-Mo··· Co interactions. European Journal of Inorganic Chemistry, 2008(36):5569–5572, 2008.

[17] Michael Nippe, Jingfang Wang, Eckhard Bill, Håkon Hope, Naresh S Dalal, and John F Berry. Crystals in which some metal atoms are more equal than others:

Inequalities from crystal packing and their spectroscopic/magnetic consequences.

Journal of the American Chemical Society, 132(40):14261–14272, 2010.

[18] Michael Nippe, Eckhard Bill, and John F Berry. Group 6 complexes with iron and zinc heterometals: Understanding the structural, spectroscopic, and electrochem-ical properties of a complete series of MM··· M’ compounds. Inorganic chemistry, 50(16):7650–7661, 2011.

[19] David W Brogden and John F Berry. Heterometallic multiple bonding: Delocalized three-center σ and π bonding in chains of 4d and 5d transition metals. Inorganic chemistry, 53(21):11354–11356, 2014.

[20] David W Brogden and John F Berry. Heterometallic second-row transition metal chain compounds in two charge states: Syntheses, properties, and electronic struc-tures of [Mo–Mo–Ru]^6+/7+chains. Inorganic chemistry, 54(15):7660–7665, 2015.

[21] En-Che Yang, Ming-Chu Cheng, Ming-Shih Tsai, and Shie-Ming Peng. Structure of a linear unsymmetrical trinuclear cobalt (ii) complex with a localized COII–

COII bond: dichlorotetrakis [µ₃-bis (2-pyridyl) amido] tricobalt (ii). Journal of the Chemical Society, Chemical Communications, (20):2377–2378, 1994.

[22] Jinn-Tsair Sheu, Cheng-Chen Lin, Ito Chao, Chih-Chieh Wang, and Shie-Ming Peng. Linear trinuclear three-centred metal–metal multiple bonds: synthesis and crystal structure of [M₃(dpa)₄Cl₂][M= Ru II or Rh II, dpa= bis (2-pyridyl) amidoan-ion]. Chemical Communications, (3):315–316, 1996.

[23] Yu-Hua Chen, Chung-Chou Lee, Chih-Chieh Wang, Gene-Hsiang Lee, Shie-Yang Lai, Feng-Yin Li, Chung-Yuan Mou, and Shie-Ming Peng. A linear metal string [Cr₇(µ₇ teptra)₄Cl₂] complex with delocalized heptachromium (II) multiple bonds (teptraH3= tetrapyridyltriamine). Chemical Communications, (17):1667–1668, 1999.

[24] Chen-Yu Yeh, Chung-Hsien Chou, Kun-Chih Pan, Chih-Chieh Wang, Gene-Hsiang Lee, Y Oliver Su, and Shie-Ming Peng. Linear pentacobalt complexes: syn-thesis, structures, and physical properties of neutral and one-electron oxidation compounds. Journal of the Chemical Society, Dalton Transactions, (13):2670–

2677, 2002.

[25] Ting-Bin Tsao, Gene-Hsiang Lee, Chen-Yu Yeh, and Shie-Ming Peng. Supra-molecular assembly of linear trinickel complexes incorporating metalloporphyrins:

a novel one-dimensional polymer and oligomer. Dalton Transactions, (8):1465–

1471, 2003.

[26] Ching-Kuo Kuo, Jung-Che Chang, Chen-Yu Yeh, Gene-Hsiang Lee, Chih-Chieh Wang, and Shie-Ming Peng. Synthesis, structures, magnetism and electrochemical properties of triruthenium–acetylide complexes. Dalton Transactions, (22):3696–

3701, 2005.

[27] Chih-Hsien Chien, Jung-Che Chang, Chen-Yu Yeh, Gene-Hsiang Lee, Jim-Min Fang, You Song, and Shie-Ming Peng. Weak antiferromagnetic coupling for novel linear hexanuclear nickel (ii) string complexes (Ni¹²⁺₆ ) and partial metal–

metal bonds in their one-electron reduction products (Ni¹¹⁺₆ ). Dalton Transactions, (26):3249–3256, 2006.

[28] Rayyat H Ismayilov, Wen-Zhen Wang, Rui-Ren Wang, Chen-Yu Yeh, Gene-Hsiang Lee, and Shie-Ming Peng. Four quadruple metal–metal bonds lined up: linear nonachromium (II) metal string complexes. Chemical Communications, (11):1121–

1123, 2007.

[29] Wen-Zhen Wang, Rayyat Huseyn Ismayilov, Gene-Hsiang Lee, Isiah Po-Chun Liu, Chen-Yu Yeh, and Shie-Ming Peng. The nano-scale molecule with the longest delocalized metal–metal bonds: linear heptacobalt (II) metal string complexes [Co₇(µ₇− L)4X₂]. Dalton Transactions, (8):830–839, 2007.

[30] Marie-Madeleine Rohmer, Isiah Po-Chun Liu, Jheng-Cheng Lin, Mei-Jyun Chiu,

Chia-Hwa Lee, Gene-Hsiang Lee, Marc Bénard, Xavier López, and Shie-Ming Peng. Structural, magnetic, and theoretical characterization of a hetero-metallic polypyridylamide complex. Angewandte Chemie International Edition, 46(19):3533–3536, 2007.

[31] Isiah Po-Chun Liu, Gene-Hsiang Lee, Shie-Ming Peng, Marc Bénard, and Marie-Madeleine Rohmer. Cu- Pd- Cu and Cu- Pt- Cu linear frameworks: Synthesis, magnetic properties, and theoretical analysis of two mixed-metal complexes of dipyridylamide (dpa), isostructural, and isoelectronic with [Cu₃(dpa)₄Cl₂]⁺. Inor-ganic Chemistry, 46(23):9602–9608, 2007.

[32] Gin-Chen Huang, Marc Bénard, Marie-Madeleine Rohmer, Long-An Li, Mei-Jyun Chiu, Chen-Yu Yeh, Gene-Hsiang Lee, and Shie-Ming Peng. Ru₂M(dpa)₄Cl₂(M=

Cu, Ni): Synthesis, characterization, and theoretical analysis of asymmetric hetero-metal string complexes of the dipyridylamide family. European Journal of Inor-ganic Chemistry, 2008(11):1767–1777, 2008.

[33] Wen-Zhen Wang, Rayyat Huseyn Ismayilov, Rui-Ren Wang, Yi-Lin Huang, Chen-Yu Yeh, Gene-Hsiang Lee, and Shie-Ming Peng. First stable reduced form of [Co₅]⁺¹⁰: fine tuning of linear pentacobalt (ii) complexes containing delocalized metal–metal bonds through ligand modification. Dalton Transactions, (47):6808–

6816, 2008.

[34] Isiah Po-Chun Liu, Chi-Hui Chen, Chi-Fen Chen, Gene-Hsiang Lee, and Shie-Ming Peng. Asymmetric heterometal string complexes: stereochemical control of the unique isomer of (4,0)[CuCuPd(npa)₄Cl][PF₆] and (4,0) [CuCuPt(npa)₄Cl][PF₆].

Chemical Communications, (5):577–579, 2009.

[35] Gin-Chen Huang, Isiah Po-Chun Liu, Jau-Huei Kuo, Yi-Lin Huang, Chen-Yu Yeh, Gene-Hsiang Lee, and Shie-Ming Peng. Further investigations of linear tri-rhodium complexes: experimental and theoretical studies of [Rh₃(dpa)₄Cl₂] and [Rh₃(dpa)₄Cl₂](BF₄)[dpa= bis (2-pyridyl) amido anion]. Dalton Transactions, (14):2623–2629, 2009.

[36] Isiah Po-Chun Liu, Chi-Fen Chen, Shao-An Hua, Chi-Hui Chen, Hui-Ting Wang, Gene-Hsiang Lee, and Shie-Ming Peng. Clear evidence of electron delocalization:

synthesis, structure, magnetism, EPR and DFT calculation of the asymmetric hex-anickel string complex containing a single mixed-valence (Ni2)³⁺ unit. Dalton Transactions, (18):3571–3573, 2009.

[37] Isiah Po-Chun Liu, Wen-Zhen Wang, and Shie-Ming Peng. New generation of metal string complexes: strengthening metal–metal interaction via naphthyridyl group modulated oligo-α-pyridylamido ligands. Chemical Communications, (29):4323–4331, 2009.

[38] Shao-An Hua, Isiah Po-Chun Liu, Hasan Hasanov, Gin-Chen Huang, Rayyat Hu-seyn Ismayilov, Chien-Lan Chiu, Chen-Yu Yeh, Gene-Hsiang Lee, and Shie-Ming Peng. Probing the electronic communication of linear heptanickel and nonanickel string complexes by utilizing two redox-active [Ni₂(napy)₄]³⁺ moieties. Dalton Transactions, 39(16):3890–3896, 2010.

[39] Kai-Neng Shih, Min-Jie Huang, Hao-Cheng Lu, Ming-Dung Fu, Ching-Kuo Kuo, Gin-Chen Huang, Gene-Hsiang Lee, Chun-hsien Chen, and Shie-Ming Peng. On the tuning of electric conductance of extended metal atom chains via axial ligands for [Ru3(µ3 − dpa)4(X)2]^0/+(X = NCS⁻, CN⁻). Chemical Communications, 46(8):1338–1340, 2010.

[40] Shao-An Hua, Gin-Chen Huang, Isiah Po-Chun Liu, Jau-Huei Kuo, Ching-Hong Jiang, Chien-Lan Chiu, Chen-Yu Yeh, Gene-Hsiang Lee, and Shie-Ming Peng.

Manipulation of electronic structure via supporting ligands: a charge dispropor-tionate model within the linear metal framework of asymmetric nickel string [Ni₇(phdptrany)₄Cl](PF₆). Chemical Communications, 46(27):5018–5020, 2010.

[41] Ming-Chuan Cheng, Isiah Po-Chun Liu, Chan-Hsiang Hsu, Gene-Hsiang Lee, Chun-hsien Chen, and Shie-Ming Peng. New trinuclear metal string complexes containing rigid Hdzp ligands: synthesis, structure, magnetism and DFT

calcu-lation (Hdzp= 1, 9-diazaphenoxazine). Dalton Transactions, 41(11):3166–3173, 2012.

[42] Isiah Po-Chun Liu, Chun-hsien Chen, and Shie-Ming Peng. The road to molecular metal wires: The past and recent advances of metal string complexes. Bulletin of Japan Society of Coordination Chemistry, 59:3–10, 2012.

[43] Wen-Zhen Wang, Rayyat Huseyn Ismayilov, Gene-Hsiang Lee, Yi-Lin Huang, Chen-Yu Yeh, Ming-Dung Fu, Chun-hsien Chen, and Shie-Ming Peng. Fine tuning of pentachromium (II) metal string complexes through elaborate design of ligand.

New Journal of Chemistry, 36(3):632–637, 2012.

[44] Ming-Chuan Cheng, Chi-Lun Mai, Chen-Yu Yeh, Gene-Hsiang Lee, and Shie-Ming Peng. Facile synthesis of heterotrimetallic metal–string complex [N iCoRh(dpa)₄Cl₂] through direct metal replacement. Chemical Communica-tions, 49(72):7938–7940, 2013.

[45] Shao-An Hua, Yi-Chou Tsai, and Shie-Ming Peng. A journey of metal-metal bond-ing beyond cotton’s quadruple bonds. Journal of the Chinese Chemical Society, 61(1):9–26, 2014.

[46] Min-Jie Huang, Shao-An Hua, Ming-Dung Fu, Gin-Chen Huang, Caixia Yin, Chih-Hung Ko, Ching-Kuo Kuo, Chia-Chih-Hung Hsu, Gene-Hsiang Lee, Kuan-Yi Ho, et al.

The first heteropentanuclear extended metal-atom chain:[Ni⁺ − Ru⁵⁺2 − Ni²⁺ − Ni²⁺(tripyridyldiamido)₄(NCS)₂]. Chemistry–A European Journal, 20(16):4526–

4531, 2014.

[47] Chung-Han Yu, Min-Shiang Kuo, Ching-Yi Chuang, Gene-Hsiang Lee, Shao-An Hua, Bih-Yaw Jin, and Shie-Ming Peng. Chirality control of quadruple helixes of metal strings by peripheral chiral ligands. Chemistry–An Asian Journal, 9(11):3111–3115, 2014.

[48] Wen-Zhen Wang, Yang Wu, Rayyat H Ismayilov, Juao-Hui Kuo, Chen-Yu Yeh, Hsuan-Wei Lee, Ming-Dung Fu, Chun-hsien Chen, Gene-Hsiang Lee, and

Shie-Ming Peng. A magnetic and conductive study on a stable defective extended cobalt atom chain. Dalton Transactions, 43(16):6229–6235, 2014.

[49] Wen-Zhen Wang, Dan Zhao, Ting-Bin Tsao, Rayyat Ismayilov, Gene-Hsiang Lee, and Shie-Ming Peng. A very stable nickel broken-chain complex with isolated Ni–

Ni interactions. European Journal of Inorganic Chemistry, 2015(26):4329–4334, 2015.

[50] Shao-An Hua, Ming-Chuan Cheng, Chun-hsien Chen, and Shie-Ming Peng. From homonuclear metal string complexes to heteronuclear metal string complexes.

European Journal of Inorganic Chemistry, 2015(15):2510–2523, 2015.

[51] Lien-Hung Tsou, Marc Sigrist, Ming-Hsi Chiang, Er-Chien Horng, Chun-hsien Chen, Shou-Ling Huang, Gene-Hsiang Lee, and Shie-Ming Peng. Asym-metric tetranuclear nickel chains with unidirectionally ordered 2-(α-(5-phenyl) pyridylamino)-1, 8-naphthyridine ligands. Dalton Transactions, 45(43):17281–

17289, 2016.

[52] Po-Jung Chen, Marc Sigrist, Er-Chien Horng, Geng-Min Lin, Gene-Hsiang Lee, Chun-hsien Chen, and Shie-Ming Peng. A ligand design with a modified naph-thyridylamide for achieving the longest EMACs: the 1st single-molecule conduct-ance of an undeca-nickel metal string. Chemical Communications, 53(34):4673–

4676, 2017.

[53] Ming-Chuan Cheng, Shao-An Hua, Qiying Lv, Marc Sigrist, Gene-Hsiang Lee, Yu-Chiao Liu, Ming-Hsi Chiang, and Shie-Ming Peng. Stepwise synthesis of the heterotrimetallic chains [MRu₂(dpa)₄X₂]^0/1+using group 7 to group 12 transition metal ions and [Ru₂(dpa)₄Cl]. Dalton Transactions, 2018.

[54] Bo-Han Wu, Li-Yen Hung, Jheng-Yang Chung, Shie-Ming Peng, and I-Chia Chen.

Determination of the Ni–Ni bonding strength in metal-string complexes using head-to-head nanorods and electrochemical surface-enhanced raman spectroscopy. The Journal of Physical Chemistry C, 122(11):6332–6339, 2018.

[55] Liang-Yan Hsu, Qian-Rui Huang, and Bih-Yaw Jin. Charge transport through a single molecular wire based on linear multimetal complexes: A non-equilibrium green’s function approach. The Journal of Physical Chemistry C, 112(28):10538–

10541, 2008.

[56] Te-Wei Tsai, Qian-Rui Huang, Shie-Ming Peng, and Bih-Yaw Jin. Smallest elec-trical wire based on extended metal-atom chains. The Journal of Physical Chemistry C, 114(8):3641–3644, 2010.

[57] Chung-Jen Hsiao, Szu-Hsueh Lai, I-Chia Chen, Wen-Zhen Wang, and Shie-Ming Peng. Metal- metal bonding and structures of metal string complexes Cr₃(dpa)₄Cl₂, Cr₃(dpa)₄(NCS)₂, and [Cr₃(dpa)₄Cl₂](PF₆) from IR, Raman, and surface-enhanced raman spectra. The Journal of Physical Chemistry A, 112(51):13528–13534, 2008.

[58] Szu-Hsueh Lai, Chung-Jen Hsiao, Jung-Wei Ling, Wen-Zhen Wang, Shie-Ming Peng, and I-Chia Chen. Metal–metal bonding in metal–string complexes M₃(dpa)₄X₂(M= Ni, Co, dpa= di (2-pyridyl) amido, and X= Cl, NCS) from reson-ance Raman and infrared spectroscopy. Chemical Physics Letters, 456(4-6):181–

185, 2008.

[59] Chao-Han Cheng, Ruei-Ding Hung, Wen-Zhen Wang, Shie-Ming Peng, and I-Chia Chen. Excited-state dynamics of the metal string complex Co₃(dpa)₄(NCS)₂from femtosecond transient absorption spectra. ChemPhysChem, 11(2):466–473, 2010.

[60] Chao-Han Cheng, Ruei-Ding Hung, Wen-Zhen Wang, Shie-Ming Peng, and I-Chia Chen. Excited-state dynamics of metal string complex Ni₃(dpa)₄X₂ from femto-second transient absorption spectra. ChemPhysChem, 11(2):517–524, 2010.

[61] Szu-Hsueh Lai, Chung-Jen Hsiao, Yu-Min Huang, I-Chia Chen, Wen-Zhen Wang, and Shie-Ming Peng. Metal–metal bonding and structures of trinickel and trico-balt dipyridylamido complexes from surface-enhanced raman spectra. Journal of Raman Spectroscopy, 41(12):1694–1699, 2010.

[62] Yu-Min Huang, Szu-Hsueh Lai, Sheng Jui Lee, I-Chia Chen, Cheng Liang Huang, Shie-Ming Peng, and Wen-Zhen Wang. Metal- metal bonding and structures of metal- string complexes: Tripyridyldiamido pentanickel and pentacobalt from IR, Raman, and surface-enhanced raman scattering spectra. The Journal of Physical Chemistry C, 115(5):2454–2461, 2011.

[63] Yu-Min Huang, Huei-Ru Tsai, Szu-Hsueh Lai, Sheng Jui Lee, I-Chia Chen, Cheng Liang Huang, Shie-Ming Peng, and Wen-Zhen Wang. Bonding between chromium atoms in metal-string complexes from Raman spectra and surface-enhanced raman scattering: Vibrational frequency of the chromium quadruple bond. The Journal of Physical Chemistry C, 115(28):13919–13926, 2011.

[64] Bo-Han Wu, Jyun-You Lin, Kuan-Yi Ho, Min-Jie Huang, Shao-An Hua, Ming-Chuan Cheng, Yaw-Wen Yang, Shie-Ming Peng, Chun-hsien Chen, and I-Chia Chen. Determination of the valence state of diruthenium moiety using redox reac-tions and surface-enhanced raman scattering: Application in heterometal extended metal-atom chain diruthenium nickel complexes. The Journal of Physical Chem-istry C, 120(36):20297–20302, 2016.

[65] F Albert Cotton, Carlos A Murillo, and Richard A Walton. Multiple bonds between metal atoms. Springer Science & Business Media, 2005.

[66] F Albert Cotton, Lee M Daniels, Carlos A Murillo, and Isabel Pascual. Compounds with linear, bonded trichromium chains. Journal of the American Chemical Society, 119(42):10223–10224, 1997.

[67] F Albert Cotton, Lee M Daniels, Carlos A Murillo, and Xiaoping Wang. Getting the right answer to a key question concerning molecular wires. Chemical Commu-nications, (24):2461–2462, 1999.

[68] Rodolphe Clerac, F Albert Cotton, Kim R Dunbar, Carlos A Murillo, Isabel Pas-cual, and Xiaoping Wang. Further study of the linear trinickel (II) complex of dipyridylamide. Inorganic chemistry, 38(11):2655–2657, 1999.

[69] F Albert Cotton, Carlos A Murillo, and Xiaoping Wang. Can crystal structure de-termine molecular structure? For Co₃(dpa)₄Cl₂, yes. Journal of the Chemical Soci-ety, Dalton Transactions, (19):3327–3328, 1999.

[70] Rodolphe Clérac, F Albert Cotton, Stephen P Jeffery, Carlos A Murillo, and Xiaop-ing Wang. Compounds with symmetrical tricobalt chains wrapped by dipyridyl-amide ligands and cyanide or isothiocyanate ions as terminal ligands. Inorganic Chemistry, 40(6):1265–1270, 2001.

[71] Rodolphe Clérac, F Albert Cotton, Lee M Daniels, Kim R Dunbar, Carlos A Mur-illo, and Xiaoping Wang. Structural and magnetic properties of Co₃(dpa)₄Br₂. Journal of the Chemical Society, Dalton Transactions, (4):386–391, 2001.

[72] John F Berry, F Albert Cotton, Lee M Daniels, and Carlos A Murillo. A trinickel dipyridylamido complex with metal- metal bonding interaction: prelude to poly-nickel molecular wires and devices? Journal of the American Chemical Society, 124(13):3212–3213, 2002.

[73] John F Berry, F Albert Cotton, Peng Lei, and Carlos A Murillo. Further structural and magnetic studies of tricopper dipyridylamido complexes. Inorganic chemistry, 42(2):377–382, 2003.

[74] John F Berry, F Albert Cotton, and Carlos A Murillo. Making connections with molecular wires: extending tri-nickel chains with axial cyanide, dicyanamide, and phenylacetylide ligands. Dalton Transactions, (15):3015–3021, 2003.

[75] John F Berry, F Albert Cotton, Lee M Daniels, Carlos A Murillo, and Xiaoping Wang. Oxidation of Ni₃(dpa)₄Cl₂and Cu₃(dpa)₄Cl₂: Nickel- nickel bonding inter-action, but no copper- copper bonds. Inorganic chemistry, 42(7):2418–2427, 2003.

[76] John F Berry, F Albert Cotton, Tongbu Lu, Carlos A Murillo, and Xiaoping Wang.

Enhancing the stability of trinickel molecular wires and switches: Ni⁶⁺₃ /Ni⁷⁺₃ . In-organic chemistry, 42(11):3595–3601, 2003.

[77] John F Berry, F Albert Cotton, Tongbu Lu, Carlos A Murillo, Brian K Roberts, and Xiaoping Wang. Molecular and electronic structures by design: Tuning sym-metrical and unsymsym-metrical linear trichromium chains. Journal of the American Chemical Society, 126(22):7082–7096, 2004.

[78] John F Berry, F Albert Cotton, and Carlos A Murillo. A trinuclear EMAC-type molecular wire with redox-active ferrocenylacetylide “alligator clips”attached.

Organometallics, 23(10):2503–2506, 2004.

[79] John F Berry, F Albert Cotton, Christopher S Fewox, Tongbu Lu, Carlos A Murillo, and Xiaoping Wang. Extended metal atom chains (EMACs) of five chromium or cobalt atoms: Symmetrical or unsymmetrical? Dalton Transactions, (15):2297–

2302, 2004.

[80] John F Berry, F Albert Cotton, and Carlos A Murillo. Mono-, di-, and tri-ruthenium complexes with the ligand 2, 2’-dipyridylamide (dpa): insights into the formation of extended metal atom chains. Inorganica chimica acta, 357(13):3847–3853, 2004.

[81] John F Berry, F Albert Cotton, Carlos A Murillo, and Brian K Roberts. An ef-ficient synthesis of acetylide/trimetal/acetylide molecular wires. Inorganic chem-istry, 43(7):2277–2283, 2004.

[82] Dong-Hun Chae, John F Berry, Suyong Jung, F Albert Cotton, Carlos A Murillo, and Zhen Yao. Vibrational excitations in single trimetal-molecule transistors. Nano letters, 6(2):165–168, 2006.

[83] Daniel W Armstrong, F Albert Cotton, Ana G Petrovic, Prasad L Polavarapu, and Molly M Warnke. Resolution of enantiomers in solution and determination of the chirality of extended metal atom chains. Inorganic chemistry, 46(5):1535–1537, 2007.

[84] Michael Nippe and John F Berry. Introducing a metal- metal multiply bonded group as an “axial ligand”to iron: Synthetic design of a linear Cr- Cr··· Fe framework.

Journal of the American Chemical Society, 129(42):12684–12685, 2007.

[85] Michael Nippe, Eric Victor, and John F Berry. Oxidation chemistry of axi-ally protected Mo₂ and W₂ quadruply bonded compounds. Inorganic chemistry, 48(24):11889–11895, 2009.

[86] Michael Nippe, George H Timmer, and John F Berry. Remarkable regioselectiv-ity in the preparation of the first heterotrimetallic Mo –W··· Cr chain. Chemical Communications, (29):4357–4359, 2009.

[87] Michael Nippe, Yevgeniya Turov, and John F Berry. Remote effects of axial ligand substitution in heterometallic Cr-Cr··· M chains. Inorganic chemistry, 50(21):10592–10599, 2011.

[88] Giovanni Li Manni, Allison L Dzubak, Abbas Mulla, David W Brogden, John F Berry, and Laura Gagliardi. Assessing metal–metal multiple bonds in Cr-Cr, Mo-Mo, and W-W compounds and a hypothetical U-U compound: A quantum chem-ical study comparing DFT and multireference methods. Chemistry-A European Journal, 18(6):1737–1749, 2012.

[89] Brian S Dolinar and John F Berry. Electronic tuning of Mo₂(thioamidate)₄ com-plexes through π-system substituents and cis/trans isomerism. Dalton Transactions,

在文檔中內含雙核鉬單元金屬串及其長鏈配基之構型及電子結構研究 (頁 73-111)