Isomers

composition of frontierorbitals

ΔE(eV)

λ_max(nm)

f

Main transition

τ(ns)

HOMO

LUMO

α-Cl

Ru (57%)

Dazpy (96%)

1.853

669.140

0.094

H-1 ® L (55%)

71.39

2.771

3.079

447.659

402.718

0.058

0.153

H-3 ® L+1 (56%)

H-8 ® L (56%)

51.74

15.89

β-Cl

Ru (55%)

Dazpy (85%)

2.110

2.817

587.495

440.068

0.143

0.080

H-2 ® L+1 (44%)

H-4 ® L+1 (53%)

36.19

36.30

3.174

388.460

0.064

H-6 ® L+1 (38%)

35.74

γ-Cl

Ru (52%)

Dazpy (90%)

2.183

567.878

0.216

H ® L+1 (57%)

22.39

2.700

459.135

0.285

H-3 ® L+1 (69%)

11.09

3.362

368.783

0.151

H-4 ® L+1 (44%)

13.50

δ-Cl

Ru (67%)

Dazpy (96%)

1.715

2.953

722.944

419.889

0.139

0.262

H-1 ® L (69%)

H-6 ® L (50%)

56.36

10.09

ε-Cl

Ru (63%)

Dazpy (92%)

2.014

615.615

0.073

H-2 ® L+1 (58%)

77.82

2.643

2.941

469.142

421.560

0.110

0.238

H-3 ® L (65%)

H-6 ® L (64%)

29.99

11.19