Isomers

Molecular Orbital

Energy

(eV)

Composition (%)

Main Bond type

index

orbital

Ru

Cl

Ligand

α-Cl

128

L

−3.297

1

2

97

d(Ru) + p(Cl) + π(dazpy)

127

H

−5.278

50

28

22

d(Ru) + p(Cl) + π(dazpy)

β-Cl

128

L

−3.011

14

2

84

d(Ru) + p(Cl) + π(dazpy)

127

H

−5.406

45

31

24

d(Ru) + p(Cl) + π(dazpy)

γ-Cl

128

L

−3.098

8

3

89

d(Ru) + p(Cl) + π(dazpy)

127

H

−5.293

55

24

21

d(Ru) + p(Cl) + π(dazpy)

δ-Cl

128

L

−3.234

2

3

96

d(Ru) + p(Cl) + π(dazpy)

127

H

−5.162

62

24

13

d(Ru) + p(Cl) + π(dazpy)

ε-Cl

128

L

−3.244

6

2

92

d(Ru) + p(Cl) + π(dazpy)

127

H

−5.178

57

30

13

d(Ru) + p(Cl) + π(dazpy)