Infrared Spectra of Triphenyl Phosphite and Their Interpretation on the Basis of Quantum Chemistry Calculation
Keywords:infrared spectroscopy, conformers, glaciation, nucleation, triphenyl phosphite, simulation, density functional theory
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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