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).

Procyanidin dimer (eV) (eV) (eV) (eV) (eV)Gap (eV)

PB3 Com5.840.282.783.061.686.10
PB3 Ext6.010.392.813.201.836.31
PB4 Com5.820.312.763.061.706.11
PB4 Ext5.840.402.723.121.796.27
PB55.950.342.813.151.776.37
PB65.990.292.853.151.746.27
PB75.920.282.823.091.706.34
PB86.340.323.013.331.846.32

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.