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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|
|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.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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