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The molecular structure of N ‐hydroxyurea
Author(s) -
La Manna Gianfranco,
Barone Giampaolo
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)57:5<971::aid-qua17>3.0.co;2-#
Subject(s) - tautomer , intramolecular force , conformational isomerism , basis set , ab initio , computational chemistry , chemistry , hydrogen bond , bond length , total energy , molecule , stereochemistry , density functional theory , organic chemistry , psychology , displacement (psychology) , psychotherapist
Ab initio calculations were performed on the tautomers and conformers of N ‐hydroxyurea using a 6‐31 G ** basis set. The minimum‐energy structures have been found and the importance of the intramolecular hydrogen bond as the stabilizing factor was pointed out. © 1996 John Wiley & Sons, Inc.