Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors

Table 13

Nucleophilicity index N of the carotenoids (in eV) calculated with the MN12SX and N12SX density functionals and the Def2TZVP basis set using hexane, methanol, ethanol, and water as the solvents, simulated with the SMD parametrization of the IEF-PCM model.

MN12SX
Molecule	Hexane	Methanol	Ethanol	Water
Astaxanthin	4.28	3.99	4.02	3.98
β-Cryptoxanthin	4.69	4.21	4.23	4.18
Fucoxanthin	4.28	3.92	3.94	3.90
Myxol	4.75	4.31	4.34	4.29
Siphonaxanthin	4.28	3.95	3.98	3.93
Siphonein	4.29	3.91	3.94	3.89
Zeaxanthin	4.67	4.23	4.26	4.21
N12SX
Astaxanthin	4.28	4.00	4.01	3.98
β-Cryptoxanthin	4.69	4.22	3.93	4.19
Fucoxanthin	4.27	3.92	4.23	3.90
Myxol	4.75	4.32	4.33	4.29
Siphonaxanthin	4.27	3.95	3.96	3.93
Siphonein	4.29	3.92	3.94	3.90
Zeaxanthin	4.68	4.24	4.25	4.21