Theoretical investigation of the Cl and CH3 substitutions effect on structural and energy behavior of benzodiazepine
Language
en
Article de revue
This item was published in
Research on Chemical Intermediates. 2014, vol. 40, n° 3, p. 1043-1052
Springer Verlag
English 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 ...Read more >
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.Read less <
English Keywords
Benzodiazepine
3-Chlorobenzodiazepine
3-Methylbenzodiazepine
AM1
MNDO
Conformational and energy properties
Dipole moment
Origin
Hal imported