VIBRATIONAL FEATURES OF DIPHENYLHYDANTOIN
DOI:
https://doi.org/10.24193/subbphys.2022.09Keywords:
Diphenylhydantoin, FT-IR, Raman, DFT, anharmonic, cluster modelAbstract
The molecular vibrations of diphenylhydantoin (DPH) were investigated in crystalline sample at room temperature, by using Fourier transform infrared (FT-IR), FT- and conventional Raman spectroscopies. Furthermore, density functional theory (DFT) calculations were utilized to confirm and clarify the experimental data. Two methods were evaluated for accurate prediction of the vibrational spectra: i) vibrational anharmonic calculations on DPH monomer based on the second-order perturbation theory; ii) harmonic calculations on a cluster of five DPH molecules.
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