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




Semiempirical Study of Geometries and Valence Isomerization of Pyrene-4,5-oxide and Pyrene-2,3-oxide, Their Oxepines and Related Compounds - Download this document for free, or read online. Document in PDF available to download.

Croatica Chemica Acta, Vol.73 No.3 September 2000. -

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.

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



Author: Maria J. Rioseras-Garcia - ; Departamento de Química Física, Universidad de Valladolid, 47005-Valladolid, Spain Jose M. Hernand

Source: http://hrcak.srce.hr/



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