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

Theoretical investigation of the Cl and CH3 substitutions effect on structural and energy... 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

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

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Publisher
Springer Netherlands
Copyright
Copyright © 2013 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-013-1019-1
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Jan 22, 2013

References

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