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

Table 1

HOMO, LUMO, and SOMO orbital energies (in eV) and the KID-related descriptors obtained with the five density functionals, the Def2TZVP basis set, and hexane as the solvent.

CAM-B3LYP
Molecule	HOMO	LUMO	SOMO
Astaxanthin	−5.90	−1.79	−2.68	0.49	0.42	0.65	0.90
β-Cryptoxanthin	−5.56	−1.34	−2.29	0.46	0.46	0.66	0.95
Fucoxanthin	−5.98	−1.60	−2.51	0.49	0.44	0.66	0.91
Myxol	−5.47	−1.63	−2.63	0.50	0.50	0.71	1.00
Siphonaxanthin	−5.96	−1.74	−2.66	0.50	0.46	0.67	0.91
Siphonein	−5.95	−1.63	−2.53	0.49	0.45	0.66	0.91
Zeaxanthin	−5.58	−1.42	−2.36	0.47	0.47	0.66	0.95
LC-ωHPBE
Astaxanthin	−7.05	−0.98	−3.71	1.49	1.32	1.99	2.73
β-Cryptoxanthin	−6.75	−0.57	−3.38	1.43	1.39	2.00	2.80
Fucoxanthin	−7.14	−0.80	−3.57	1.48	1.38	2.02	2.76
Myxol	−6.65	−0.85	−3.71	1.52	1.47	2.11	2.87
Siphonaxanthin	−7.12	−0.94	−3.70	1.51	1.41	2.06	2.76
Siphonein	−7.12	−0.83	−3.59	1.49	1.39	2.03	2.76
Zeaxanthin	−6.77	−0.63	−3.45	1.44	1.41	2.02	2.81
MN12SX
Astaxanthin	−4.94	−3.18	−2.03	0.61	0.58	0.84	1.15
β-Cryptoxanthin	−4.53	−2.69	−1.45	0.61	0.62	0.87	1.24
Fucoxanthin	−4.94	−2.98	−1.63	0.67	0.67	0.95	1.35
Myxol	−4.47	−2.97	−1.78	0.60	0.59	0.84	1.19
Siphonaxanthin	−4.94	−3.12	−1.77	0.69	0.67	0.96	1.35
Siphonein	−4.93	−3.01	−1.66	0.68	0.67	0.96	1.35
Zeaxanthin	−4.55	−2.76	−1.53	0.61	0.62	0.87	1.23
N12SX
Astaxanthin	−4.70	−2.98	−1.86	0.57	0.56	0.80	1.12
β-Cryptoxanthin	−4.29	−2.53	−1.29	0.58	0.59	0.83	1.19
Fucoxanthin	−4.71	−2.79	−1.49	0.63	0.65	0.91	1.30
Myxol	−4.23	−2.76	−1.62	0.56	0.56	0.79	1.14
Siphonaxanthin	−4.71	−2.93	−1.62	0.65	0.65	0.91	1.30
Siphonein	−4.69	−2.82	−1.51	0.64	0.65	0.91	1.30
Zeaxanthin	−4.30	−2.55	−1.37	0.58	0.59	0.83	1.18
ωB97XD
Astaxanthin	−6.44	−1.32	−3.18	0.97	0.89	1.32	1.86
β-Cryptoxanthin	−6.11	−0.88	−2.79	0.94	0.94	1.33	1.92
Fucoxanthin	−6.52	−1.13	−3.02	0.98	0.93	1.35	1.89
Myxol	−6.01	−1.15	−3.13	0.98	0.97	1.38	1.98
Siphonaxanthin	−6.50	−1.26	−3.17	0.99	0.94	1.37	1.90
Siphonein	−6.50	−1.15	−3.04	0.98	0.93	1.35	1.89
Zeaxanthin	−6.12	−0.94	−2.86	0.95	0.94	1.34	1.92