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.
| Origine | Fichiers produits par l'(les) auteur(s) |
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