On the Importance of Water Molecules in the Theoretical Study of Polyphenols Reactivity toward Superoxide Anion
Figure 6
Optimized geometries with six water molecules: (a) Reactant configuration which leads to a reactivity with a low barrier; (b) reactant configuration which leads to spontaneous reactivity; (c) PES for the first configuration. The ordinates correspond to electronic energy difference (in kcal/mol). The axis is given in Å.
