ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Quantum-chemical study of electronic-structure and transmission of substituent effects in benzothiazole derivatives

P. Zahradník

Department of Organic Chemistry, Faculty of Natural Sciences, Comenius University, CS-842 15 Bratislava

Abstract: Electronic structure and transmission of substituent effects from benzene ring into heterocycle and vice versa in benzothiazole neutral derivatives and corresponding cations have been studied by the quantum-chemical semiempirical method CNDO/2. The considerable charge derealization occurs in the case of the cations. The transmission of the substituent effects is more pronouncing in the neutral molecule than in the corresponding cation. The available experimental data are in agreement with these findings.

Full paper in Portable Document Format: 442a145.pdf

Chemical Papers 44 (2) 145–150 (1990)