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An ab initio and molecular mechanical investigation of ureas and amide derivatives
Author(s) -
Kontoyianni Maria,
Phillip Bowen J.
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130516
Subject(s) - amide , ab initio , computational chemistry , basis set , chemistry , molecular orbital , urea , gas phase , molecular geometry , ab initio quantum chemistry methods , molecule , density functional theory , organic chemistry
Ab initio molecular orbital theory with the 6‐31G* basis set has been used to investigate the geometries and preferred conformations for urea, derivatives of urea, and a few complicated amide derivatives. The results from the ab initio calculations provide insight into the gas‐phase rotational barrier about the CN bond and have been used to generate parameters for the MM2(87) molecular mechanics program. When applicable, theoretical structures are compared with corresponding previously reported experimental geometries. Urea is predicted to be nonplanar with pyramidal amino groups.