Table 2 Calculated HOMO–LUMO Gap (eV) (gas, water), Proton affinity (PA), bond dissociation energies (BDE) and redox potential (meV) for studied carotenoid complexes and chlorophyll with wB97xD/6-31G**, wB97xD/Lanl2dz:6-31G** method respectively.

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

Complexes

HL gap (gas)

HL gap (water)

PA

BDE

Redox potential

Antheraxanthin

4.68

4.68

1.275

1.555

591.04

β-carotene

4.65

4.64

1.278

1.529

561.87

537.2 (exp)

Neoxanthin

4.72

4.72

1.276

1.565

560.82

Peridinin

4.61

4.55

1.264

1.428

574.32

Violaxanthin

4.72

4.72

1.272

1.563

577.21

Xanthrophyll

4.69

4.68

1.277

1.546

570.44

Zeaxanthin

4.65

4.64

1.279

1.548

699.88

691.5 (exp)

Chlorophyll (Chl) a

4.17

4.18

1.272

2.169

–

Chlorophyll (Chl) b

4.39

4.50

1.105

1.962

–

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