Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods
Luis Soriano‐Agueda
Abstract:Hydrogen 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 acc… Show more
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.