For citation:
Babkov L. M., Davydova N. A., Ivlieva-Peretokina I. V. The Influence of Hydrogen Bond on the Structure and IR Spectrum of Triphenyl Phosphite. Izvestiya of Saratov University. Physics , 2019, vol. 19, iss. 2, pp. 132-139. DOI: 10.18500/1817-3020-2019-19-2-132-139
The Influence of Hydrogen Bond on the Structure and IR Spectrum of Triphenyl Phosphite
Background and Objectives: The IR spectra of triphenyl phosphite (TPP) have been measured at temperatures of 12 and 320 K in five phase states: crystalline (monoclinic and hexagonal phases), “glacial”, amorphous and liquid. It is necessary to clarify the effect of hydrogen bonding on the structure and IR spectrum of TPP. Materials and Methods: The IR spectra were measured on the IFS-88 spectrophotometer using the OPUS software. The spectral resolution was 2 cm^(-1). The energies, geometrical structures, mechanical and electro-optical parameters of the TPP H-complex represented by dimer were calculated using the density functional theory method B3LYP/6-31G(d) implemented in the Gaussian 03 program package. Results: The studies indicate the presence of the weak H-bonding С12-Н15 …..О41 between the PO3 group and benzene ring. The energy of the Н-bond is 1.3 kcal/mol. The length of the hydrogen bridge is 2.963 Å. The dipole moment is 4.5 D. The H-bond only affects the vicinity of the hydrogen bridge. Influence of the H-bond is not significant for the frequencies, but the intensities change more significantly. The presence of the H-bond is confirmed by the changes at 715–740, 850–890, 1180–1220, 3020–3080 cm^(-1) regions. Conclusions: Investigations of the measured IR spectra and the results of computer simulation confirmed the presence of weak H-bond in the TPP samples. With its help, conformers are combined into dimers and trimers. The H-bond affects the structure of the conformer fragment P(OС)3 and its spectral characteristics (bands at 715–740, 850–890, 1180–1220 cm^(-1) regions changes) and changes the shape of the band in the region of stretching vibrations of C – H bonds (3020–3080 cm^(-1)) bringing it closer to the experimental ones. The TPP samples at liquid, amorphic, “glassial” states and crystal modifications are a mixture of different conformers and H-complexes with weak H-bond (dimers and trimers). The conformers and H-complexes determine the shape of IR spectra in different phase states.
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