Research Article
Effect of Constituent Units, Type of Interflavan Bond, and Conformation on the Antioxidant Properties of Procyanidin Dimers: A Computational Outlook
Table 2
Parameters of chemical potential and gap energy of the procyanidin dimers calculated by the M05-2X/6- DFT method in aqueous medium (SMD model).
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PB3 (C4α–C8, catechin); PB4 (C4α–C8, catechin-epicatechin); PB5 (C4β–C6, epicatechin); PB6 (C4α–C6, catechin); PB7 (C4β–C6, epicatechin-catechin); PB8 (C4α–C6, catechin-epicatechin). : ionization potential; : electron affinity; : hardness; : electronegativity; : electrophilicity. |