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) |