Electronic and conformational properties of 2,3-benzodiazepine derivatives

Summary The molecular geometries and electronic structures of 2,3-benzodiazepine derivatives have been studied by means of the MNDO-PM3 method. A number of electronic properties have been computed and examined in order to find indication of the role of the electronic characteristics of the different molecules and their pharmacological properties. Theoretical data indicate that both electronic and structural properties appear responsible for the varying degree of anticonvulsant activity exhibited by compounds 1–4.