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This article is cited in 3 scientific papers (total in 3 papers)
Physics
IR spectra of cyclohexanol, structural-dynamic models of molecule
L. M. Babkova, N. A. Davydovab, E. A. Moisejkinaa a Saratov State University
b Институт физики НАН Украины, Киев
Abstract:
In wide temperature range IR spectra of cyclohexanol in different phase state (plastic phase, crystal phases II, III) have been measured in range 600-3600 см$^{-1}$. Using density functional method B3LYP/6-31G structural - dynamic models of conformers of cyclohexanol molecule, which differs from each other by orientation of hydroxyl group relatively carbonic ring and cyclohexan, have been constructed. The energy, structure, dipole moments, polarizabilities and the frequencies of the normal modes in harmonic approximation and IR intensities have been calculated. Characteristic OH-group vibrations frequencies allowed to identify defined conformers realized in a sample have been determined. Interpretation of the measured spectra has been performed on the basis of the correspondence between theoretical and measured spectra. Conclusion about probable conformational structure has been performed.
Keywords:
cyclohexanol, molecule, conformer, molecular modeling, density functional method, structure, electro-optical parameters, mechanical parameters, normal modes, IR spectrum, frequencies, intensity.
Citation:
L. M. Babkov, N. A. Davydova, E. A. Moisejkina, “IR spectra of cyclohexanol, structural-dynamic models of molecule”, Izv. Sarat. Univ. Physics, 12:1 (2012), 54–62
Linking options:
https://www.mathnet.ru/eng/isuph132 https://www.mathnet.ru/eng/isuph/v12/i1/p54
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