Premium
Theoretical Study on Measure of Hydrogen Bonding Strength: RCN…pyrrole Complexes
Author(s) -
FuQiang Shi,
JingYi An,
JiaYong Yu
Publication year - 2005
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200590400
Subject(s) - natural bond orbital , chemistry , hydrogen bond , density functional theory , pyrrole , measure (data warehouse) , computational chemistry , hydrogen , triple bond , crystallography , molecule , organic chemistry , double bond , database , computer science
The RCN…pyrrole(R=H, CH 3 , CH 2 F, CHF 2 , CF 3 , NH 2 , BH 2 , OH, F, CH 2 Cl, CHCl 2 , CCl 3 , Li, Na) com‐plexes were considered as the simple sample for measure of hydrogen bonding strength. Density functional theory B3LYP/6‐311++G ** level was applied to the optimization of geometries of complexes and monomers. Measure of hydrogen bonding strength based on geometrical and topological parameters, which were derived from the AIM theory, was analyzed. Additionally, natural bond orbital (NBO) analysis and frequency calculations were performed. From the computation results it was found that the electronic density at NH bond critical points was also strictly correlated with the hydrogen bonding strength.