Dynamic Behavior of Hydrogen Bonds from Pure Closed Shell to Shared Shell Interaction Regions Elucidated by AIM Dual Functional Analysis

The dynamic behavior of hydrogen bonds (HBs) was clarified for the wide range of interactions applying AIM dual functional analysis. Plots of H(b)(r(c)) versus H(b)(r(c)) - V(b)(r(c))/2 are analyzed in the polar (R, θ) representation, where H(b)(r(c)) and V(b)(r(c)) are total electron and potential energy densities at bond critical points, respectively, for the fully optimized structures. Data of the fully optimized structure and four perturbed...