Proton transfer reaction of the formamide and its derivatives characterized via the Kohn–Sham potential

Abstract

Proton transfer (PT) reaction plays a critical role in chemical and biological processes, but the bond breaking and forming during the reaction as well as the charge change are rarely concerned. In this work, Kohn–Sham potential (KSpot) quantum chemical topology (QCT) method is used to partition a molecule into respective atomic basins and yield a new atomic charge model. The bond critical point and Dpb gained from KSpot are applied to determine chemical bond forming and estimate the bond strength, respectively. Moreover, KSpot molecular face has been defined by the KSpot that presents the reactive site of formamide during PT process. In general, KSpot method can present the charge change, visualize reactive sites and quantify the chemical bond strength in the PT process, which can be considered as the cornerstone for other chemical reactions.