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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

Puni tekst: engleski, pdf (80 KB) str. 705-714 preuzimanja: 122* citiraj
APA 6th Edition
Rioseras-Garcia, M.J. i Hernando-Huelmo, J.M. (2000). Semiempirical Study of Geometries and Valence Isomerization of Pyrene-4,5-oxide and Pyrene-2,3-oxide, Their Oxepines and Related Compounds. Croatica Chemica Acta, 73 (3), 705-714. Preuzeto s https://hrcak.srce.hr/132010
MLA 8th Edition
Rioseras-Garcia, Maria J. i Jose M. Hernando-Huelmo. "Semiempirical Study of Geometries and Valence Isomerization of Pyrene-4,5-oxide and Pyrene-2,3-oxide, Their Oxepines and Related Compounds." Croatica Chemica Acta, vol. 73, br. 3, 2000, str. 705-714. https://hrcak.srce.hr/132010. Citirano 19.09.2020.
Chicago 17th Edition
Rioseras-Garcia, Maria J. i Jose M. Hernando-Huelmo. "Semiempirical Study of Geometries and Valence Isomerization of Pyrene-4,5-oxide and Pyrene-2,3-oxide, Their Oxepines and Related Compounds." Croatica Chemica Acta 73, br. 3 (2000): 705-714. https://hrcak.srce.hr/132010
Harvard
Rioseras-Garcia, M.J., i Hernando-Huelmo, J.M. (2000). 'Semiempirical Study of Geometries and Valence Isomerization of Pyrene-4,5-oxide and Pyrene-2,3-oxide, Their Oxepines and Related Compounds', Croatica Chemica Acta, 73(3), str. 705-714. Preuzeto s: https://hrcak.srce.hr/132010 (Datum pristupa: 19.09.2020.)
Vancouver
Rioseras-Garcia MJ, Hernando-Huelmo JM. Semiempirical Study of Geometries and Valence Isomerization of Pyrene-4,5-oxide and Pyrene-2,3-oxide, Their Oxepines and Related Compounds. Croatica Chemica Acta [Internet]. 2000 [pristupljeno 19.09.2020.];73(3):705-714. Dostupno na: https://hrcak.srce.hr/132010
IEEE
M.J. Rioseras-Garcia i J.M. Hernando-Huelmo, "Semiempirical Study of Geometries and Valence Isomerization of Pyrene-4,5-oxide and Pyrene-2,3-oxide, Their Oxepines and Related Compounds", Croatica Chemica Acta, vol.73, br. 3, str. 705-714, 2000. [Online]. Dostupno na: https://hrcak.srce.hr/132010. [Citirano: 19.09.2020.]

Sažetak
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.

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

Hrčak ID: 132010

URI
https://hrcak.srce.hr/132010

Posjeta: 203 *