Hydrogen bonding interaction of N5H with water: A First Principle Calculations

Publication date: Available online 21 August 2019Source: Computational and Theoretical ChemistryAuthor(s): Ravinder Pawar, Venkatesan SubramanianAbstractThe cyclopentazol (N5H) and its anion counterpart (N5–) have been studied extensively over the years and detected in the gas phase as well as in solution recently. In the present investigation, an attempt has been made to understand the interaction with water molecule using first principle calculations. Nature of interactions have been studied using both energy decomposition analysis and atoms in molecule (AIM) theory calculations. Further, the strength of non-covalent interactions were analysed using IGMplots.Graphical abstract

Source: Computational and Theoretical Chemistry - August 21, 2019 Category: Chemistry Source Type: research