Open AccessComputational Study of Hydrogen Bonding in CH3CN•••H-X (X=OH, F, Cl, NH2) Complexes
Author(s) -
Dhurba Sapkota,
Rajendra Prasad Parajuli
Publication year - 2021
Publication title -
amrit research journal
Language(s) - English
Resource type - Journals
ISSN - 2738-9553
DOI - 10.3126/arj.v2i01.40748
Subject(s) - hydrogen bond , acetonitrile , ab initio , chemistry , binding energy , computational chemistry , ab initio quantum chemistry methods , hydrogen , crystallography , bond energy , bond length , molecule , atomic physics , crystal structure , physics , organic chemistry
In this work, first principles study of acetonitrile complexes (acetonitrile•••H-X, X=F, Cl, NH2, OH) has been carried out using electrostatic potential analysis, ab initio (MP2/6-311++g(2d, 2p), B3LYP/6-311++g(2d, 2p) and AIM theoretical calculations and these calculations confirm the hydrogen bonding interaction for these complexes. The geometrical parameters, binding energy and (3, -1) bond critical points confirm that HF donor is found to form strong hydrogen bond and NH3 donor is found to form weaker hydrogen bond for these complexes.