Journal of Chemistry / 2019 / Article / Tab 3 / Research Article
Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors Table 3 HOMO, LUMO, and SOMO orbital energies (in eV) and the KID-related descriptors obtained with the five density functionals, the Def2TZVP basis set, and ethanol as the solvent.
CAM-B3LYP Molecule HOMO LUMO SOMO Astaxanthin −5.78 −1.68 −3.77 1.12 1.01 1.51 2.09 β -Cryptoxanthin−5.61 −1.39 −3.62 1.09 1.10 1.55 2.23 Fucoxanthin −5.90 −1.55 −3.83 1.16 1.12 1.62 2.28 Myxol −5.47 −1.63 −3.89 1.12 1.12 1.58 2.26 Siphonaxanthin −5.86 −1.66 −3.95 1.19 1.14 1.65 2.29 Siphonein −5.90 −1.61 −3.92 1.18 1.14 1.64 2.31 Zeaxanthin −5.59 −1.42 −3.65 1.10 1.10 1.55 2.23 LC-ωHPBE Astaxanthin −6.96 −0.90 −4.92 2.16 1.96 2.91 4.02 β -Cryptoxanthin−6.82 −0.65 −4.82 2.10 2.07 2.95 4.17 Fucoxanthin −7.10 −0.78 −5.01 2.19 2.10 3.04 4.23 Myxol −6.68 −0.88 −5.10 2.18 2.14 3.05 4.22 Siphonaxanthin −7.06 −0.88 −5.13 2.24 2.15 3.10 4.25 Siphonein −7.10 −0.83 −5.13 2.21 2.16 3.09 4.30 Zeaxanthin −6.80 −0.67 −4.85 2.11 2.08 2.96 4.17 MN12SX Astaxanthin −4.81 −3.07 −3.02 0.02 0.03 0.03 0.06 β -Cryptoxanthin−4.60 −2.75 −2.70 0.03 0.02 0.04 0.04 Fucoxanthin −4.89 −2.95 −2.89 0.03 0.03 0.04 0.06 Myxol −4.49 −2.98 −2.95 0.03 0.02 0.03 0.03 Siphonaxanthin −4.85 −3.05 −3.00 0.02 0.03 0.04 0.05 Siphonein −4.89 −3.00 −2.94 0.03 0.03 0.04 0.06 Zeaxanthin −4.57 −2.78 −2.74 0.03 0.02 0.03 0.04 N12SX Astaxanthin −4.58 −2.88 −2.86 0.02 0.01 0.02 0.02 β -Cryptoxanthin−4.36 −2.55 −2.57 0.00 0.01 0.01 0.02 Fucoxanthin −4.66 −2.76 −2.76 0.02 0.00 0.01 0.01 Myxol −4.26 −2.78 −2.81 0.01 0.02 0.02 0.03 Siphonaxanthin −4.62 −2.87 −2.87 0.02 0.01 0.02 0.01 Siphonein −4.65 −2.82 −2.81 0.02 0.00 0.02 0.00 Zeaxanthin −4.34 −2.58 −2.61 0.00 0.02 0.02 0.02 ωB97XD Astaxanthin −6.33 −1.22 −4.29 1.61 1.48 2.18 0.25 β -Cryptoxanthin−6.17 −0.94 −4.15 1.57 1.58 2.22 3.201 Fucoxanthin −6.47 −1.10 −4.37 1.66 1.61 2.31 3.27 Myxol −6.04 −1.17 −4.41 1.60 1.60 2.26 3.24 Siphonaxanthin −6.43 −1.20 −4.49 1.69 1.63 2.35 3.28 Siphonein −6.47 −1.15 −4.46 1.67 1.63 2.34 3.31 Zeaxanthin −6.15 −0.97 −4.18 1.58 1.58 2.23 3.21