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Authors: RALUCA LUCHIAN, ZSUZSANNA BORSAY, DANA MANIU, NICOLAE LEOPOLD, VASILE CHIŞ.
DOI: 10.24193/subbphys.2022.09
Published Online: 2022-12-30
Published Print: 2022-12-30
pp. 107-118
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Abstract: 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.
Keywords: Diphenylhydantoin, FT-IR, Raman, DFT, anharmonic, cluster model.
