Premium
Hydrogen‐bond acceptor properties of nitriles: a combined crystallographic and ab initio theoretical investigation
Author(s) -
Le Questel JeanYves,
Berthelot Michel,
Laurence Christian
Publication year - 2000
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/1099-1395(200006)13:6<347::aid-poc251>3.0.co;2-e
Subject(s) - chemistry , hydrogen bond , ab initio , computational chemistry , bond order , low barrier hydrogen bond , molecule , bond length , acceptor , ab initio quantum chemistry methods , nitrile , crystallography , molecular geometry , hydrogen , molecular orbital , crystal structure , organic chemistry , physics , condensed matter physics
The hydrogen‐bond ability of nitrogen in X—CN···HO—R systems was investigated using crystallographic data retrieved from the Cambridge Structural Database and via ab initio calculations. The classification of hydrogen‐bond geometries by the nature of the donor shows that the strength of the interaction increases in the order water ≈ alcohols