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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 University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Sustainable Process Engineering.ORCID iD: 0000-0001-9794-8305
2002 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 106, no 26, p. 6232-6241Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2002. Vol. 106, no 26, p. 6232-6241
National Category
Physical Chemistry
Research subject
Physical Chemistry
Identifiers
URN: urn:nbn:se:ltu:diva-2758DOI: 10.1021/jp013218wISI: 000176592700003Scopus ID: 2-s2.0-0037019437Local ID: 07189f90-e2af-11db-b078-000ea68e967bOAI: oai:DiVA.org:ltu-2758DiVA, id: diva2:975611
Note
Validerad; 2002; 20070404 (pafi)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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