A comparative semi-empirical study of the effect of ring ortho-substitution on the conformation of diphenylamine

dc.creatorBoyle, A
dc.date1999
dc.dateSEP 1
dc.date2014-12-02T16:24:43Z
dc.date2015-11-26T16:09:38Z
dc.date2014-12-02T16:24:43Z
dc.date2015-11-26T16:09:38Z
dc.date.accessioned2018-03-28T22:58:14Z
dc.date.available2018-03-28T22:58:14Z
dc.identifierJournal Of Molecular Structure-theochem. Elsevier Science Bv, v. 469, n. 15, n. 23, 1999.
dc.identifier0166-1280
dc.identifierWOS:000082273500003
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/52938
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/52938
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/52938
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1266673
dc.descriptionAn 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.
dc.description469
dc.description15
dc.description23
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Molecular Structure-theochem
dc.relationTheochem-J. Mol. Struct.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectdiphenylamine
dc.subjectmolecular modelling
dc.subjectMOPAC
dc.subjectAM1
dc.subjectconformational analysis
dc.subjectPolyaniline
dc.subjectOligomers
dc.subjectPolymers
dc.subjectAniline
dc.subjectAm1
dc.titleA comparative semi-empirical study of the effect of ring ortho-substitution on the conformation of diphenylamine
dc.typeArtículos de revistas


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