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Babkov L. M., Davydova N. A., Moisejkina E. A. IR Spectra of Cyclohexanol, Structural-Dynamic Models of Molecule. Izvestiya of Saratov University. Physics , 2012, vol. 12, iss. 1, pp. 54-62. DOI: 10.18500/1817-3020-2012-12-1-54-62

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IR Spectra of Cyclohexanol, Structural-Dynamic Models of Molecule

Babkov Lev Mikhailovich, Saratov State University
Davydova Nadezhda Aleksandrovna, Institute of Physics, National Academy of Sciences of Ukraine
Moisejkina Elena Aleksandrovna, Saratov State University

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.

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