Original scientific paper

Semiempirical Study of Geometries and Valence Isomerization of Pyrene-4,5-oxide and Pyrene-2,3-oxide, Their Oxepines and Related Compounds

Maria J. Rioseras-Garcia ; Departamento de Química Física, Universidad de Valladolid, 47005-Valladolid, Spain
Jose M. Hernando-Huelmo ; Departamento de Química Física, Universidad de Valladolid, 47005-Valladolid, Spain

Abstract

A conformational Study of the energies and geometries of the stable compounds obtained from pyrene via enzymatic treatment with oxygen has been carried out using two semiempirical quantum mechanical methods: AM1 and MNDO. The energies of the two possible isomers are strongly dependent upon the spatial position of the oxygen of the pyrene molecule. The valence isomerization of pyrene-4,5-oxide and pyrene-2,3-oxide and their oxepine is discused and related to AM1 and MNDO calculations.

Keywords

annulenes; pyrene; oxepines; valence isomerization; AM1 and MNDO methods

Hrčak ID:

132010

URI

https://hrcak.srce.hr/132010

Publication date:

4.9.2000.

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