Izvestiya of Saratov University.


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Babkov L. M., Davydova N. A., Ivlieva I. V. IR Spectra of Salol and theirs Interpretation by Molecular Modeling. Izvestiya of Saratov University. Physics , 2015, vol. 15, iss. 4, pp. 44-54. DOI: 10.18500/1817-3020-2015-15-4-44-54

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УДК 539.194; 539.196.3

IR Spectra of Salol and theirs Interpretation by Molecular Modeling

Babkov Lev Mikhailovich, Saratov State University
Davydova Nadezhda Aleksandrovna, Institute of Physics, National Academy of Sciences of Ukraine
Ivlieva Irina Valer'evna, Saratov State University

IR spectra of salol have been measured at stable and metastable phases at temperature range from 11 to 298 K. IR spectra are different. We suggest that conformational mobility of salol and influence of H-bonding are responsible for the differences. The hypothesis was conformed by the results of computer simulation of geometrical structure and IR spectra of salol during optimization in DFT method. The energy was minimized, the geometric parameters were optimized, and the force constants and dipole moments ware calculated, as well as the IR spectra of conformers and hydrogen-bonded complexes. The possibility of conformational mobility and inter- and intramolecular H-bonding of the sample was confirmed by the results of computer simulation and experimental data. The observed IR spectra were interpreted.

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