文章基本信息

标题：Quantum chemical study by Density Functional Theory (DFT) of some benzodiazepine derivatives
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作者：El Assyry A. ; Benali B. ; Boucetta A. 等
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2014
卷号：5
期号：6
页码：1860-1867
出版社：University of Mohammed Premier Oujda
摘要：Geometries and properties depending on the electron density for some benzodiazepine derivatives are optimized and obtained by RHF/STO-3G quantum calculations. The results indicate a strong polarization between carbonyl and phenyl ring which determines to a great extent the expected reactivity. Electrostatic potentials, atomic charges and dipole moments permit qualitative predictions about the reactivity of these derivatives.
关键词：Benzodiazepine; RHF/STO;3G; Geometrical parameters; Atomic charge; Electron density; ; Electrostatic potential; Dipole moments