Molecules | Orbital | Index | M | 2Cl− | L | Main bond type |
1a | HOMO − 2 | 46 | 2.46 | 23.82 | 73.72 | π(L) + p(Cl) |
LUMO + 1 | 50 | 16.51 | 2.8 | 80.69 | π*(L) + d(Fe) | |
1b | HOMO − 2 | 47A | 27.55 | 67.24 | 5.20 | p(Cl) + d(Co) |
LUMO | 50A | 9.41 | 1.67 | 88.92 | π*(L) | |
1c | HOMO − 7 | 42 | 17.71 | 64.44 | 17.85 | p(Cl) + π(L) + d(Ni) |
LUMO + 1 | 51 | 61.81 | 23.18 | 15.01 | d(Ni) + p(Cl) + π*(L) | |
1d | HOMO − 2 | 45B | 1.00 | 5.47 | 93.53 | π(L) |
LUMO | 51B | 5.46 | 1.08 | 93.45 | π*(L) | |
2a | HOMO − 2 | 54 | 2.63 | 22.25 | 75.11 | π(L) + p(Cl) |
LUMO | 57 | 79.19 | 10.15 | 10.66 | d(Fe) + π*(L) + p(Cl) | |
2b | HOMO − 2 | 55A | 31.11 | 62.64 | 6.26 | p(Cl) + d(Co) |
LUMO | 58A | 9.11 | 1.61 | 89.28 | π*(L) | |
2c | HOMO − 8 | 49 | 15.60 | 65.56 | 18.83 | p(Cl) + π(L) + d(Ni) |
LUMO + 1 | 59 | 62.15 | 22.34 | 15.51 | d(Ni) + p(Cl) + π(L) | |
2d | HOMO | 57B | 6.43 | 80.68 | 12.89 | p(Cl) + π(L) |
LUMO + 1 | 59B | 6.19 | 1.26 | 92.55 | π*(L) | |
3a | HOMO − 2 | 86 | 2.58 | 8.48 | 88.94 | π(L) |
LUMO | 89 | 76.66 | 9.91 | 13.42 | d(Fe) + π*(L) | |
3b | HOMO − 1 | 88A | 41.66 | 24.01 | 34.34 | d(Co) + π(L)+ p(Cl) |
LUMO | 90A | 62.15 | 6.02 | 31.83 | d(Co) + π*(L) | |
3c | HOMO − 1 | 88 | 9.24 | 20.88 | 69.88 | π(L) + p(Cl) |
LUMO | 90 | 7.95 | 1.49 | 90.56 | π*(L) | |
3d | HOMO − 10 | 79B | 17.91 | 61.05 | 21.04 | p(Cl) + π(L) + d(Cu) |
LUMO | 90B | 54.44 | 28.18 | 17.38 | d(Cu) + p(Cl) + π*(L) | |
4a | HOMO − 4 | 57 | 14.33 | 72.88 | 12.78 | p(Cl) + d(Fe) + π(L) |
LUMO + 1 | 63 | 68.04 | 8.30 | 23.66 | d(Fe) + π*(L) | |
4b | HOMO | 61B | 2.61 | 4.50 | 92.89 | π(L) |
LUMO | 62B | 13.47 | 2.19 | 84.34 | π*(L) + d(Co) | |
4c | HOMO − 3 | 59 | 24.26 | 69.45 | 6.10 | p(Cl) + d(Ni) |
LUMO | 63 | 7.00 | 1.22 | 84.38 | π*(L) | |
4d | HOMO − 6 | 56B | 17.84 | 61.48 | 20.36 | p(Cl) |
LUMO + 1 | 64B | 57.12 | 28.23 | 14.41 | d(Cu) + p(Cl) + π*(L) |