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

L. M. Babkov; J. Baran; N. A. Davydova; I. V. Ivlieva; E. A. Ponezha; V. Ya. Reznichenko

doi:10.15407/ujpe61.06.0471

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

Authors

L. M. Babkov Faculty of Physics, Saratov State University
J. Baran Institute of Low Temperature and Structure Research, PAS
N. A. Davydova Institute of Physics, Nat. Acad. of Sci. of Ukraine
I. V. Ivlieva Faculty of Physics, Saratov State University
E. A. Ponezha Bogolyubov Institute for Theoretical Physics, Nat. Acad. of Sci. of Ukraine
V. Ya. Reznichenko Institute of Physics, Nat. Acad. of Sci. of Ukraine

DOI:

https://doi.org/10.15407/ujpe61.06.0471

Keywords:

infrared spectroscopy, conformers, glaciation, nucleation, triphenyl phosphite, simulation, density functional theory

Abstract

In situ IR spectroscopic investigation of the structural changes during the glaciation and crystallization 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.

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Published

2019-01-06

How to Cite

Babkov, L. M., Baran, J., Davydova, N. A., Ivlieva, I. V., Ponezha, E. A., & Reznichenko, V. Y. (2019). Infrared Spectra of Triphenyl Phosphite and Their Interpretation on the Basis of Quantum Chemistry Calculation. Ukrainian Journal of Physics, 61(6), 471. https://doi.org/10.15407/ujpe61.06.0471

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Issue

Vol. 61 No. 6 (2016)

Section

Atoms and molecules

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