Structural-dynamic model of 2-biphenylmethanol in an anharmonic approximation

Using a density functional B3LYP/6-31G(d) method, the geometry, electro-optical parameters, quartic force field, and vibrational spectra (IR and Raman) of 2-biphenylmethanol have been calculated. A vibrational analysis was performed. The resulting IR and Raman spectra were interpreted in detail.

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Bibliographic Details
Published in:	Journal of applied spectroscopy Vol. 76; no. 6; pp. 791 - 800
Main Authors:	Babkov, L. M., Uspenskiy, K. E., Davydova, N. A.
Format:	Journal Article
Language:	English
Published:	Boston Springer US 01-11-2009
Subjects:	Analytical Chemistry Atomic/Molecular Structure and Spectra Physics Physics and Astronomy molecular modeling quartic force field combination frequency IR spectrum mechanical anharmonism Raman spectrum fundamental frequency 2-biphenylmethanol density functional method overtone
Online Access:	Get full text
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Description
Summary:	Using a density functional B3LYP/6-31G(d) method, the geometry, electro-optical parameters, quartic force field, and vibrational spectra (IR and Raman) of 2-biphenylmethanol have been calculated. A vibrational analysis was performed. The resulting IR and Raman spectra were interpreted in detail.
ISSN:	0021-9037 1573-8647
DOI:	10.1007/s10812-010-9281-0