Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors
Table 6
Global reactivity descriptors (in eV) for the astaxanthin 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.