Electronic properties of thienodiazepine and benzodiazepine derivatives

Summary The structural and electronic characterization of thieno 3,4-b]1,4]-diazepine and 1,5-benzodiazepine systems was carried out by semi-empirical quantum-mechanical calculations. A number of electronic properties were computed and examined in order to study the structure-activity relationship. Theoretical data indicate that the electronic rather than structural properties appear primarily responsible for the variant degree of anticonvulsant activity exhibited by compounds 1–4.