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Theoretical investigation of the Cl and CH3 substitutions effect on structural and energy behavior of benzodiazepine
hal.structure.identifier | Laboratoire d'Opto-électronique et de Physico-Chimie des Matériaux | |
dc.contributor.author | EL ASSYRY, Abdeslam | |
hal.structure.identifier | Laboratoire d'Opto-électronique et de Physico-Chimie des Matériaux | |
dc.contributor.author | BENALI, Bouziane | |
hal.structure.identifier | Laboratoire d'Opto-électronique et de Physico-Chimie des Matériaux | |
dc.contributor.author | BOUCETTA, Abdelkhalek | |
hal.structure.identifier | Laboratoire Ondes et Matière d'Aquitaine [LOMA] | |
dc.contributor.author | MONDIEIG, Denise | |
dc.date.created | 2012-11-12 | |
dc.date.issued | 2014 | |
dc.identifier.issn | 0922-6168 | |
dc.description.abstractEn | In this study, heat energy, atomic charges and dipole moments permit qualitative predictions about the substituent effects by a chlorine or methyl group on the benzodiazepine properties in the ground state. AM1 and MNDO semi-empirical methods of calculation are used to obtain information on the structural and energy properties for some benzodiazepine derivatives. | |
dc.language.iso | en | |
dc.publisher | Springer Verlag | |
dc.rights.uri | http://creativecommons.org/licenses/by-sa/ | |
dc.subject.en | Benzodiazepine | |
dc.subject.en | 3-Chlorobenzodiazepine | |
dc.subject.en | 3-Methylbenzodiazepine | |
dc.subject.en | AM1 | |
dc.subject.en | MNDO | |
dc.subject.en | Conformational and energy properties | |
dc.subject.en | Dipole moment | |
dc.title.en | Theoretical investigation of the Cl and CH3 substitutions effect on structural and energy behavior of benzodiazepine | |
dc.type | Article de revue | |
dc.identifier.doi | 10.1007/s11164-013-1019-1 | |
dc.subject.hal | Chimie/Chimie théorique et/ou physique | |
bordeaux.journal | Research on Chemical Intermediates | |
bordeaux.page | 1043-1052 | |
bordeaux.volume | 40 | |
bordeaux.issue | 3 | |
bordeaux.peerReviewed | oui | |
hal.identifier | hal-00975033 | |
hal.version | 1 | |
hal.popular | non | |
hal.audience | Internationale | |
hal.origin.link | https://hal.archives-ouvertes.fr//hal-00975033v1 | |
bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Research%20on%20Chemical%20Intermediates&rft.date=2014&rft.volume=40&rft.issue=3&rft.spage=1043-1052&rft.epage=1043-1052&rft.eissn=0922-6168&rft.issn=0922-6168&rft.au=EL%20ASSYRY,%20Abdeslam&BENALI,%20Bouziane&BOUCETTA,%20Abdelkhalek&MONDIEIG,%20Denise&rft.genre=article |
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