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

Table 7

Global reactivity descriptors (in eV) for the β-cryptoxanthin pigment calculated with the MN12SX and N12SX density functionals and the Def2TZVP basis set using the four solvents, simulated with the SMD parametrization of the IEF-PCM model.

MN12SX
Molecule	Electronegativity	Global hardness	Electrophilicity	Electrodonating power	Electroaccepting power	Net electrophilicity
Hexane	3.61	1.84	3.54	9.00	5.39	14.39
Methanol	3.68	1.84	3.66	9.28	5.60	14.89
Ethanol	3.67	1.84	3.66	9.26	5.59	14.85
Water	3.68	1.85	3.68	9.31	5.63	14.94
N12SX
Hexane	3.39	1.81	3.17	8.15	4.77	12.92
Methanol	3.46	1.81	3.31	8.46	5.00	13.45
Ethanol	3.45	1.81	3.30	8.44	4.98	13.42
Water	3.47	1.81	3.32	8.49	5.02	13.51