Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods

Abstract

AbstractHydrogen bonds are of vital importance in the formation and functioning of organic molecules; their characterization with theoretical tools is a task of interest to the scientific community. Commonly, the electron density at the bond critical point is used to characterize bonds. Generally this task is carried out with ab‐initio methods. In this study, the PM7 semi‐empirical approach is used to evaluate the quality of the electron density at the hydrogen bond critical points (HBCPs). The research takes into account dimers, nucleobases and alpha‐helices bonded by hydrogen bonds: , , , , , and . The results are compared with second‐order Møller–Plesset and density functional theory. The findings demonstrate that PM7 is a reliable alternative for explaining the electron density trends at the HBCPs.