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

MA1 CI, STO-3G, and 6-31G Study of Amino Derivatives of Diazaphenanthrenes

J. Peszke, L. Chrzastek, and W. Sliwa

Institute of Chemistry and Environmental Protection, Pedagogical University, PL-42-201 Czestochowa, Poland

E-mail: w.sliwa@wsp.czest.pl

Received: 25 November 2002

Abstract: For aminodiazaphenanthrenes and acylaminodiazaphenanthrenes UV spectral values, total energy, and effective charges have been calculated by the AM1 CI 12 method, and the geometry optimized. Correlations of experimental and calculated wavenumber values of considered compounds show good compatibility. In the case of arninodiazaphenanthrenes total energy and effective charges, along with geometry optimization have been also calculated by the STO-3G and 6-31G double MP2 methods and the results have been compared.

Full paper in Portable Document Format: 583a176.pdf

Chemical Papers 58 (3) 176–183 (2004)