Table 1 Calculated IP, EA, Global reactivity descriptors—electronegativity (χ), global hardness (ƞ), global softness (S) and electrophilicity index (ω) in (eV) for studied carotenoid and Chlorophyll complexes with wB97xD/6-31G** and wB97xD/Lanl2dz6-31G** method respectively by DFT.
Complexes | IP | EA | Electronegativity (χ) | Hardness (ƞ) | Softness (S) | Electrophilicity Index ( ω) |
|---|---|---|---|---|---|---|
Antheraxanthin (gas) | 5.88 | 0.918 | 3.40 | 2.481 | 0.2015 | 2.33 |
(Water) | 4.77 | 2.182 | 3.48 | 1.290 | 0.3864 | 4.67 |
β-carotene (gas) | 5.79 | 0.862 | 3.33 | 2.464 | 0.2029 | 2.24 |
(Water) | 4.73 | 2.164 | 3.45 | 1.280 | 0.3897 | 4.63 |
Neoxanthin (gas) | 5.84 | 0.849 | 3.35 | 2.496 | 0.2004 | 2.24 |
(Water) | 4.76 | 2.149 | 3.45 | 1.310 | 0.3830 | 4.57 |
Peridinin (gas) | 6.16 | 1.205 | 3.68 | 2.478 | 0.2018 | 2.74 |
(Water) | 4.99 | 2.670 | 3.83 | 1.160 | 0.4310 | 6.32 |
Violaxanthin (gas) | 5.92 | 0.910 | 3.41 | 2.505 | 0.1996 | 2.33 |
(Water) | 4.53 | 2.184 | 3.36 | 1.170 | 0.4263 | 4.80 |
Xanthrophyll (gas) | 5.83 | 0.863 | 3.35 | 2.484 | 0.2013 | 2.25 |
(Water) | 4.75 | 2.160 | 3.46 | 1.300 | 0.3861 | 4.61 |
Zeaxanthin (gas) | 5.78 | 0.854 | 3.32 | 2.463 | 0.2030 | 2.23 |
(Water) | 4.74 | 2.170 | 3.46 | 1.290 | 0.3891 | 4.64 |
*OH (gas) | 16.32 | 1.77 | 9.05 | 7.279 | 0.069 | 5.65 |
(Water) | 12.79 | 5.21 | 9.01 | 3.792 | 0.132 | 10.71 |
*OOH (gas) | 12.63 | 0.55 | 6.59 | 6.041 | 0.083 | 3.602 |
(Water) | 9.489 | 3.716 | 6.60 | 2.887 | 0.173 | 7.543 |
Chlorophyll (Chl) a (gas) | 5.96 | 1.395 | 3.68 | 2.283 | 0.2191 | 2.96 |
Chlorophyll (Chl) b (gas) | 7.26 | 0.665 | 3.96 | 3.298 | 0.1516 | 2.38 |
