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Article Dans Une Revue Research on Chemical Intermediates Année : 2014

Theoretical investigation of the Cl and CH3 substitutions effect on structural and energy behavior of benzodiazepine

Résumé

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.
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Dates et versions

hal-00975033 , version 1 (21-02-2018)

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Abdeslam El Assyry, Bouziane Benali, Abdelkhalek Boucetta, Denise Mondieig. Theoretical investigation of the Cl and CH3 substitutions effect on structural and energy behavior of benzodiazepine. Research on Chemical Intermediates, 2014, 40 (3), pp.1043-1052. ⟨10.1007/s11164-013-1019-1⟩. ⟨hal-00975033⟩

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