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Vibrational spectroscopic and conformational analysis of pinosylvin
Department of Physical Chemistry, Budapest University of Technology and Economics, Budapest.
Institute of Chemistry, Chemical Research Center, Hungarian Academy of Sciences, Budapest.
Institute for Solid State Chemistry and Electrochemistry, Vienna University of Technology.
Luleå tekniska universitet, Institutionen för samhällsbyggnad och naturresurser, Industriell miljö- och processteknik.ORCID-id: 0000-0001-9794-8305
2002 (engelsk)Inngår i: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 106, nr 26, s. 6232-6241Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Infrared and Raman spectra of pinosylvin were recorded and the vibrational frequencies with the corresponding infrared intensities were compared with the results of ab initio calculations utilizing the DFT method with the Becke3P86 functional and the 6-31G(d) basis set. Normal coordinate analysis was carried out. The effect of the conformation of the OH groups on the distribution of net charges, molecular energy and vibrational fundamentals were analyzed. One of the OH-cis-OH-trans conformers has the lowest energy. The conformation has a strong effect on the aforementioned properties, e.g., the cis-to-trans transition generates electron repulsion toward the vinylidene group between the two benzene rings. The changes in the different properties are in good accordance with each other. For comparison, the vibrational spectra were also recorded and calculated for the parent compound, trans-stilbene.

sted, utgiver, år, opplag, sider
2002. Vol. 106, nr 26, s. 6232-6241
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Fysikalisk kemi
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URN: urn:nbn:se:ltu:diva-2758DOI: 10.1021/jp013218wISI: 000176592700003Scopus ID: 2-s2.0-0037019437Lokal ID: 07189f90-e2af-11db-b078-000ea68e967bOAI: oai:DiVA.org:ltu-2758DiVA, id: diva2:975611
Merknad
Validerad; 2002; 20070404 (pafi)Tilgjengelig fra: 2016-09-29 Laget: 2016-09-29 Sist oppdatert: 2018-07-10bibliografisk kontrollert

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