Theoretical investigation of the Cl and CH3 substitutions effect on structural and energy behavior of benzodiazepine
Langue
en
Article de revue
Ce document a été publié dans
Research on Chemical Intermediates. 2014, vol. 40, n° 3, p. 1043-1052
Springer Verlag
Résumé en anglais
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 ...Lire la suite >
Mots clés en anglais
Benzodiazepine
3-Chlorobenzodiazepine
3-Methylbenzodiazepine
AM1
MNDO
Conformational and energy properties
Dipole moment