Molecules

Orbital transition

Energy

(ev)

Wavelength

(nm)

Oscillator strength

Character

1a

HOMO − 2 → LUMO + 1 (0.67)

4.2026

295.02

0.1634

ILCT/LMCT/LLCT

1b

HOMO − 2 → LUMO (0.72)

3.7938

326.80

0.0576

MLCT/LLCT

1c

HOMO − 7 → LUMO + 1 (0.62)

5.7167

216.88

0.4923

LMCT/LLCT/ILCT/d-d/MLCT

1d

HOMO − 2 → LUMO (0.56)

4.6816

264.83

0.2186

ILCT

2a

HOMO − 2 → LUMO (0.54)

3.4760

356.69

0.1588

LMCT/LLCT/ILCT

2b

HOMO − 2 → LUMO (0.59)

3.9155

316.65

0.0586

LLCT/MLCT

2c

HOMO − 8 → LUMO + 1 (0.62)

5.7857

214.29

0.4516

LMCT/LLCT/ILCT/d-d/MLCT

2d

HOMO → LUMO + 1 (0.70)

4.5480

272.61

0.1389

LLCT/ILCT

3a

HOMO − 2 → LUMO (0.45)

3.3972

364.96

0.3154

LMCT/ILCT

3b

HOMO − 1 → LUMO (0.53)

3.7523

330.42

0.1235

d-d/ILCT/LMCT

3c

HOMO − 1 → LUMO (0.64)

4.0710

304.56

0.2843

ILCT/LLCT

3d

HOMO − 10 → LUMO (0.96)

3.6437

340.27

0.1971

LMCT/LLCT/ILCT/d-d/MLCT

4a

HOMO − 4 → LUMO + 1 (0.48)

3.1790

390.02

0.2849

LMCT/LLCT/ILCT/d-d/MLCT

4b

HOMO → LUMO (0.72)

2.6979

459.55

0.0792

ILCT/LMCT

4c

HOMO − 3 → LUMO (0.66)

3.5501

349.24

0.1166

LLCT/MLCT

4d

HOMO − 6 → LUMO + 1 (0.97)

3.7972

326.52

0.1290

LMCT/ILCT/LLCT