IR Spectra and Structural Dynamic Anharmonic Model of 2-benzylphenol conformers
L.M. Babkov, Saratov State University, Saratov, Russia,
N.A. Davydova, Institute of Physics, NAS of Ukraine, Kyiv, Ukraine,
M.D. Moskvitin, Saratov State Technical University, Saratov, Russia,
J. Baran,Institute of Low Temperatures and Structure Research, PAN, Wroclaw, Poland
Abstract
The IR spectra of 2-benzylphenol in the crystalline stable phase was measured in the range 400 - 4000 cm-1 at a temperature of 295K. A structural dynamic model of 2-benzylphenol molecule conformer was constructed in harmonic and anharmonic approximations by the density functional theory B3LYP/6-31(d) using GAUSSIAN software package. The 2-benzylphenol molecule minimum energy, optimal geometry, force constants, dipole moment, frequencies and forms of normal vibrations and their intensity in the IR spectrum were calculated. Simulation of the IR spectrum in anharmonic approximation made it possible to achieve better agreement with experimental one without use the scaling procedure. The assignment of the experimental IR spectra of 2-benzylphenol is given. A detailed assignment of the vibrational spectra has been made.
Speaker
M.D. Moskvitin1
Saratov State Technical University
Russia
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