IR SPECTRA AND STRUCTURAL DYNAMIC MODELS OF 2-BENZYLPHENOL
L.M.Babkov, Saratov State University, N.A. Davydova, Inst. Phys. NAS Ukraine, Kiev,
M.D. Moskvitin, Saratov State University
Abstract
The results of complex studies of the structure and vibrational IR spectrum of 2-benzylphenol are presented. Structural-dynamic models of the 2-benzylphenol molecule in harmonic and anharmonic approximations are constructed using the density functional theory method B3LYP / 6-31g (d). The calculated and measured spectra are compared and interpreted.
Speaker
L.M.Babkov
Saratov State University
Russia
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