Analysis of Paman Spectrum of 6-methyl-3-(tietan-3-yl)pyrimidin-2,4 (1Н, 3Н)-dione

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...

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Bibliographic Details
Published in:Russian physics journal 2021-10, Vol.64 (6), p.1145-1152
Main Authors: Kataev, V. A., Lazarev, V. V., Meshcheryakova, S. A.
Format: Article
Language:English
Subjects:
Condensed Matter Physics
Dimers
Hadrons
Heavy Ions
Hydrogen bonds
Lasers
Mathematical analysis
Mathematical and Computational Physics
Nuclear Physics
Optical Devices
Optics
Optics and Spectroscopy
Photonics
Physics
Physics and Astronomy
Raman spectra
Theoretical
Vibrational spectra
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Summary: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.
ISSN:1064-8887
1573-9228
DOI:10.1007/s11182-021-02434-y