Table 3 Absorption wavelength (nm) (Singlet states and Triplet states), Oscillatory Strength (f) and transitions for studied carotenoids (wB97xD/6-31G**) and Chlorophyll (wB97xD/Lanl2dz:6-31G**) by TDDFT in solvent (water) medium.

From: Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments

Complexes

Singlet states

Triplet states

Wavelength (nm)

f

Transitions

Wavelength (nm)

f

Transitions

Antheraxanthin

436.35

4.1365

H → L (89%)

605.24

1.8395

H → L (69%)

β-carotene

440.51

4.1761

H → L (89%)

604.95

2.7927

H → L + 1 (38%)

Neoxanthin

432.08

4.2227

H → L + 1 (90%)

597.40

2.3260

H → L + 2 (34%)

Peridinin

452.09

2.8365

H → L (90%)

642.31

2.2258

H → L (33%)

Violaxanthin

431.63

4.1153

H → L (90%)

588.16

1.6288

H → L (23%)

Xanthrophyll

435.99

4.0844

H → L + 1 (89%)

596.28

2.4379

H → L + 2 (35%)

Zeaxanthin

440.49

4.1694

H → L (89%)

605.72

3.5519

H-1 → L (48%)

Chlorophyll (Chl) a

356.57

1.1354

H → L + 1 (73%)

750.65

0.0003

H-2 → L (68%)

Chlorophyll (Chl) b

380.98

1.4282

H → L + 1 (68%)

675.85

0.0098

H-3 → L (68%)

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