Raman scattering and IR vibrational spectra of 6-methyl-3-(thietan-3-yl)pyrimidine-2,4(1H, 3H)-dione have been recorded in the range of 4000–70 cm–1 and 4000–400 cm–1, respectively. Results of DFT calculations of the optimal monomer and dimer structures and their vibrational spectra are presented. The theoretical analysis of the spectrum and correlation of fundamental vibrations is based on the assumption that molecules in the crystal form complexes (dimers) with hydrogen bond. The calculated frequencies of the vibrational spectra are in good agreement with the experimental spectrum.
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 6, pp. 157–163, June, 2021.
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Kataev, V.A., Lazarev, V.V. & Meshcheryakova, S.A. Analysis of Paman Spectrum of 6-methyl-3-(tietan-3-yl)pyrimidin-2,4 (1Н, 3Н)-dione. Russ Phys J 64, 1145–1152 (2021). https://doi.org/10.1007/s11182-021-02434-y
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DOI: https://doi.org/10.1007/s11182-021-02434-y