Effect of H-bonding on the structure and IR spectrum of 2-benzylphenol
Lev.M. Babkov1, J. Baran2, Nadegda A. Davydova3, Irina V. Peretokina (Ivlieva)1
1Saratov State University, Saratov, Russia
2 Institute of Low Temperatures and Structure Research, PAN, Wroclaw, Poland
3Institute of Physics, NAS of Ukraine, Kyiv, Ukraine
Abstract
IR spectrum of 2-benzylphenol in the crystalline stable phase was measured at a
temperature of 295 K in the range 400 - 4000 cm-1. A wide band in the range 3100 - 3500
cm-1 with anomalous intensity indicates the presence of an H-bond. The DFT B3LYP/6-
31(d) method was used to simulate the structure and IR spectra of the chain associate and
cyclic tetramer 2 benzylphenol. The result of the simulation was the substantiation of the
presence of these
H-associates in the test sample.
Speaker
Irina V.Peretokina (Ivllieva)
Saratov State University named affter N.G.Chernyshevsky
Russia
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