Journal of Chemistry / 2019 / Article / Tab 2 / Research Article
Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors Table 2 HOMO, LUMO, and SOMO orbital energies (in eV) and the KID-related descriptors obtained with the five density functionals, the Def2TZVP basis set, and methanol as the solvent.
CAM-B3LYP Molecule HOMO LUMO SOMO Astaxanthin −5.78 −1.68 −3.79 1.14 1.02 1.52 2.11 β -Cryptoxanthin−5.61 −1.39 −3.65 1.10 1.11 1.57 2.26 Fucoxanthin −5.90 −1.56 −3.88 1.18 1.14 1.64 2.32 Myxol −5.48 −1.63 −3.92 1.13 1.13 1.60 2.29 Siphonaxanthin −5.86 −1.67 −3.99 1.21 1.16 1.68 2.32 Siphonein −5.90 −1.62 −3.97 1.19 1.17 1.67 2.35 Zeaxanthin −5.59 −1.42 −3.68 1.11 1.12 1.57 2.26 LC-ωHPBE Astaxanthin −6.76 −0.91 −4.95 2.17 1.97 2.93 4.05 β -Cryptoxanthin−6.82 −0.65 −4.85 2.11 2.08 2.97 4.20 Fucoxanthin −7.10 −0.79 −5.07 2.20 2.24 3.06 4.28 Myxol −6.69 −0.88 −5.13 2.20 2.15 3.07 4.25 Siphonaxanthin −7.06 −0.89 −5.19 2.25 2.18 3.13 4.30 Siphonein −7.10 −0.85 −5.20 2.22 2.18 3.12 4.35 Zeaxanthin −6.81 −0.67 −4.88 2.13 2.09 2.98 4.20 MN12SX Astaxanthin −4.82 −3.08 −3.05 0.01 0.02 0.02 0.03 β -Cryptoxanthin−4.60 −2.75 −2.73 0.02 0.01 0.02 0.02 Fucoxanthin −4.89 −2.96 −2.93 0.01 0.02 0.00 0.03 Myxol −4.50 −2.98 −2.97 0.01 0.00 0.01 0.01 Siphonaxanthin −4.86 −3.06 −3.04 0.01 0.01 0.02 0.02 Siphonein −4.90 −3.02 −2.99 0.01 0.01 0.02 0.03 Zeaxanthin −4.58 −2.79 −2.77 0.02 0.01 0.02 0.02 N12SX Astaxanthin −4.58 −2.89 −2.89 0.03 0.00 0.03 0.00 β -Cryptoxanthin−4.36 −2.56 −2.60 0.01 0.02 0.03 0.04 Fucoxanthin −4.66 −2.78 −2.80 0.03 0.01 0.03 0.02 Myxol −4.26 −2.78 −2.84 0.03 0.03 0.04 0.06 Siphonaxanthin −4.63 −2.87 −2.91 0.03 0.03 0.04 0.04 Siphonein −4.66 −2.83 −2.86 0.03 0.02 0.04 0.03 Zeaxanthin −4.34 −2.58 −2.63 0.02 0.03 0.03 0.05 ωB97XD Astaxanthin −6.34 −1.23 −4.32 1.62 1.49 2.20 3.09 β -Cryptoxanthin−6.17 −0.95 −4.18 1.58 1.59 2.24 3.23 Fucoxanthin −6.47 −1.11 −4.42 1.67 1.63 2.33 3.31 Myxol −6.04 −1.18 −4.44 1.61 1.61 2.28 3.27 Siphonaxanthin −6.43 −1.21 −4.53 1.71 1.65 2.37 3.32 Siphonein −6.47 −1.17 −4.52 1.69 1.65 2.30 3.35 Zeaxanthin −6.16 −0.97 −4.21 1.60 1.60 2.25 3.24