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%)