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Current issue   Ukr. J. Phys. 2016, Vol. 61, N 6, p.471-477
http://dx.doi.org/10.15407/ujpe61.06.0471    Paper

Babkov L.M.1, Baran J.2, Davydova N.A.3, Ivlieva I.V1, Ponezha E.A.4, Reznichenko V.Ya.3

1 Faculty of Physics, Saratov State University
(83, Astrakhanskaya Str., Saratov 410026, Russia)
2 Institute of Low Temperature and Structure Research, PAS
(2, Okolna Str., Wroclaw 50-950, Poland)
3 Institute of Physics, Nat. Acad. of Sci. of Ukraine
(46, Prosp. Nauky, Kyiv 03028, Ukraine; e-mail: davydova@iop.kiev.ua)
4 Bogolyubov Institute for Theoretical Physics, Nat. Acad. of Sci. of Ukraine
(14b, Metrologichna Str., Kyiv 03680, Ukraine)

Infrared Spectra of Triphenyl Phosphite and Their Interpretation on the Basis of Quantum Chemistry Calculation

Section: Atoms and Molecules
Original Author's Text: English

Abstract: In situ IR spectroscopic investigation of the structural changes during the glaciation and crys-tallization processes in triphenyl phosphite (TPP) is performed in the 400–4000 cm−1 spectral range. The 6-31G(d) basis set at the B3LYP level of the density functional theory has been applied to the calculation of the energies, dipole moments, geometric parameters, harmonic vibrational frequencies, and infrared intensities for different conformers of TPP. It is shown that at least five conformers differed by the bond lengths P–O and C–O and by angles in O– P–O, C–O–P, and P–O–C–C can be realized. The conclusion about probable conformational structures of different phases of TPP is drawn.

Key words: infrared spectroscopy, conformers, glaciation, nucleation, triphenyl phosphite, simulation, density functional theory.

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