| Autor: |
LUCHIAN, R., BORSAY, Z., MANIU, D., LEOPOLD, N., CHIŞ, V. |
| Předmět: |
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| Zdroj: |
Studia Universitatis Babes-Bolyai, Physica; Jan-Dec2022, Vol. 67 Issue 1/2, p107-118, 12p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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