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

Table 5

Free energy of solvation of the carotenoids (in Kcal/mol) 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	−24.59	−31.79	−31.84	−16.56
β-Cryptoxanthin	−22.20	−24.54	−25.08	−5.53
Fucoxanthin	−24.83	−37.73	−37.06	−21.66
Myxol	−24.55	−35.28	−35.03	−17.37
Siphonaxanthin	−24.25	−36.66	−36.09	−20.55
Siphonein	−30.26	−38.97	−38.79	−16.13
Zeaxanthin	−23.10	−29.80	−29.94	−11.91
N12SX
Astaxanthin	−24.67	−31.48	−31.61	−16.24
β-Cryptoxanthin	−22.35	−24.79	−25.34	−5.78
Fucoxanthin	−24.82	−36.92	−36.37	−20.82
Myxol	−24.61	−34.86	−34.68	−16.93
Siphonaxanthin	−24.30	−36.21	−35.72	−20.07
Siphonein	−30.32	−38.47	−38.40	−15.61
Zeaxanthin	−23.20	−29.69	−29.88	−11.79