Complex

Singlet excited state

Electronic Transition

Transition coefficient (c)

Weight (%)a of transition

Oscillator strength

(f)

Assignment

Excitation energy (eV)

Unscaled

λcal

(nm)

Scaledb λcal (nm)

λexp (nm)

(A)

S1

H → L

0.92422

85.42

0.0001

LMCT/ILCT

1.19

1044

752

620

S2

H − 1 → L

0.98385

96.80

0.0052

LMCT/ILCT

1.62

764

550

S3

H − 15 → L

0.58664

34.41

d-d/MLCT/LMCT/LLCT/ILCT

2.00

620

446

H − 8 → L

0.47213

22.29

0.0005

d-d/MLCT/LMCT/LLCT/ILCT

H − 5 → L

−0.38320

14.68

LMCT/LLCT/ILCT

(B)

S1

H → L

0.57404

32.95

0.0000

d-d/MLCT/LMCT/ILCT

1.65

750

540

888

S2

H − 4 → L

0.70420

49.59

0.0000

d-d/MLCT/LMCT/ILCT

1.93

643

463

540

S3

H − 2 → L

0.41462

17.19

0.0000

d-d/MLCT/LMCT/ILCT

2.26

548

395

371

H − 9 → L

0.38776

15.04

d-d/MLCT/LMCT/ILCT

H − 6 → L

0.37403

13.99

d-d/MLCT/LMCT/ILCT

(C)

S1

H → L

0.59781

35.74

0.0422

ILCT

3.67

337

243

-

H − 1 → L+1

0.30839

9.51

ILCT

S2

H → L+1

0.57763

33.37

0.3811

ILCT

3.75

331

238

-

S3

H − 1 → L

0.58459

34.17

0.0311

ILCT

3.80

326

235

-

H → L+1

−0.33135

10.98

ILCT