NEW SERIES. SERIES: PHISICS

Izvestiya of Saratov University.

ISSN 1817-3020 (Print)
ISSN 2542-193X (Online)


Cite this article as:

Babkov L. M., Davydova N. A., Moisejkina E. A. Hydrogen Bonding and its Influence on the Structure and Vibrational Spectra of Cyclohexanol. //Izvestiya of saratov University. New series. Series: Phisics. , 2013, vol. 13, iss. 1, pp. 13-26. DOI: https://doi.org/10.18500/1817-3020-2013-13-1-13-26

Language: 
Russian
Heading: 
UDC: 
539.194; 539.196.3

Hydrogen Bonding and its Influence on the Structure and Vibrational Spectra of Cyclohexanol

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

In the range of 600–3600 cm–1 in a wide range of temperatures, in different phase states (plastic phase I, the crystalline phase II and III) IR spectra of cyclohexanol have been measured. Using method of density functional theory (B3LYP) in the basis of 6-31G (d) the structural-dynamic models of conformers of cyclohexanol molecules differing from each other by orientation of hydroxyl group relatively carbonic ring and H-complexes with different structures, which presumably realized in polymorphic modification of cyclohexanol, have been constructed. Energies, structures, dipole moments, polarizability, the normal frequencies in the harmonic approximation and the intensity distribution in the vibrational spectra have been calculated. The spectral – structural features of different H-complexes have been determined. This allows to refine the interpretation of the vibrational spectra and to establish a correspondence between the H-complex and different polymorphic modifications of cyclohexanol.

DOI: 
10.18500/1817-3020-2013-13-1-13-26
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