Complexes | Composition of frontier orbitals | ΔE(eV) | λmax (nm) | f | Main transition | |
HOMO | LUMO | |||||
γ-RuCl2(Azpy)2 | Ru (55%) | Azpy (86%) | 1.78 | 697.7 | 0.052 | H®L+1 (48%) |
2.15 | 577.8 | 0.066 | H-2®L (65%) | |||
2.83 | 438.2 | 0.153 | H-3®L (62%) | |||
δ-RuCl2(Azpy)2 | Ru (61%) | Azpy (93%) | 1.61 | 768.7 | 0.061 | H-1®L (70%) |
γ-RuCl2(Dazpy)2 | Ru (55%) | Dazpy (87%) | 1.85 | 671.0 | 0.053 | H®L+1 (49%) |
2.30 | 537.9 | 0.109 | H-2®L (48%) | |||
2.89 | 429.1 | 0.111 | H-3®L (48%) | |||
δ-RuCl2(Dazpy)2 | Ru (61%) | Dazpy (94%) | 1.68 | 738.4 | 0.079 | H-2®L (69%) |
γ-RuCl2(Mazpy)2 | Ru (54%) | Mazpy (83%) | 2.00 | 620.4 | 0.053 | H-2®L (43%) |
2.12 | 583.9 | 0.068 | H-3®L (6%) | |||
δ-RuCl2(Mazpy)2 | Ru (59%) | Mazpy (92%) | 1.62 | 763.2 | 0.053 | H-1®L (70%) |
γ-RuCl2(Nazpy)2 | Nazpy (97%) | Nazpy (90%) | 1.68 | 737.8 | 0.104 | H®L (69%) |
2.30 | 538.2 | 0.050 | H-6®L (48%) | |||
δ-RuCl2(Nazpy)2 | Ru (67%) | Mazpy (95%) | 1.62 | 748.1 | 0.106 | H-1®L (68%) |
2.17 | 572.0 | 0.055 | H-4®L (56%) | |||
2.41 | 515.3 | 0.061 | H-2®L (69%) | |||
RuCl3・3H2O | Ru (60%) | Ru (70%) | 2.00 | 516.8 | 0.061 | H-2®L (98%) |