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Physics
Investigation of the influence of the hydrogen bonding on the structure and vibrational spectra of biphenylmethanols
L. M. Babkova, J. Baranb, N. A. Davydovac, K. E. Uspenskiyd a Saratov State University
b Włodzimierz Trzebiatowski Institute of Low Temperature and Structure Research
c Institute of Physics, National Academy of Sciences of Ukraine, Kiev
d Volga Region Academy of Public Service of a name of P. A. Stolypina
Abstract:
Using density functional method (B3LYP/6-31G*), the structures of the biphenylmethanols, their h-bond complexes and methanol h-bond complexes, energies, dipole moments, polarizabilities, frequencies of normal vibrations (in harmonic approximation) and their intensities in vibrational spectra were simulated. The effect of methanol group location in the molecules of 2-, 3- and 4-biphenylmethanols and the influence of the hydrogen bonding on their geometry and vibrational spectra of the molecular systems due to H-bonding have been studied on the basis of molecular modeling.
Keywords:
molecular modeling, hydrogen bonding, biphenylmethanols.
Received: 20.07.2007
Citation:
L. M. Babkov, J. Baran, N. A. Davydova, K. E. Uspenskiy, “Investigation of the influence of the hydrogen bonding on the structure and vibrational spectra of biphenylmethanols”, Izv. Sarat. Univ. Physics, 7:2 (2007), 36–43
Linking options:
https://www.mathnet.ru/eng/isuph432 https://www.mathnet.ru/eng/isuph/v7/i2/p36
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Abstract page: | 23 | Full-text PDF : | 9 | References: | 9 |
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