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Experimental and theoretical study of the vibrational spectra on 3,5-dimethoxybenzyl alcohol

Published online by Cambridge University Press:  07 July 2010

Y. Han ,
L. Han ,
Y. Tao ,
C. Zhao ,
Z. Liu  and
Y. Mo
Y. Han*
Affiliation:
Department of Physics, Luoyang Normal College, Luoyang, 471022, P.R. China
L. Han
Affiliation:
Department of Physics, Luoyang Normal College, Luoyang, 471022, P.R. China
Y. Tao
Affiliation:
Department of Physics, Luoyang Normal College, Luoyang, 471022, P.R. China
C. Zhao
Affiliation:
Department of Physics, Luoyang Normal College, Luoyang, 471022, P.R. China
Z. Liu
Affiliation:
Department of Physics, Luoyang Normal College, Luoyang, 471022, P.R. China
Y. Mo
Affiliation:
Department of Physics, Luoyang Normal College, Luoyang, 471022, P.R. China
*
[email protected] [email protected] [email protected]
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Abstract

The Raman and FT-IR spectra of 3,5-dimethoxybenzyl alcohol (L1OH) were measured experimentally, and density functional theory (DFT) method were used to calculate the equilibrium geometry and vibration frequencies of L1OH for the first time. The results showed that the calculated frequencies agree well with the experimental ones. Potential energy distribution of each frequency was worked out by normal mode analysis. Thereafter a detail assignment of the vibrational frequencies of L1OH has been obtained.

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 51 , Issue 2 , August 2010 , 21401
Copyright
© EDP Sciences, 2010

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