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Type: Artigo de periódico
Title: A comparative semi-empirical study of the effect of ring ortho-substitution on the conformation of diphenylamine
Author: Boyle, A
Abstract: An extensive theoretical study of the structural and energy properties of diphenylamine (DPA) and derivatives was carried out. The effect of ring substitution on geometrical parameters, inversion barriers and ionisation potentials was investigated for rings containing methyl, methoxy and chloro groups. The dihedral angles between phenyl rings and pyramidality of the nitrogen atom were also studied. Results were compared to the optimised geometry of the unsubstituted DPA. Calculations were carried out using the AM1 semi-empirical method. (C) 1999 Elsevier Science B.V. All rights reserved.
Subject: diphenylamine
molecular modelling
conformational analysis
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Date Issue: 1999
Appears in Collections:Unicamp - Artigos e Outros Documentos

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