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1 Polish Journal of Chemistry

1 2009

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Theoretical and Spectroscopic Study of Infrared Spectra of Hydrogen-Bonded 2,4-Dithiouracil Crystal and Its Deuterated Derivative

Kwiendacz J., Boczar M., Boda Ł., Wójcik M. J.

Polish Journal of Chemistry

2009

Vol. 83, nr 5

895-915

Theoretical simulation of the bandshape and fine structure of the N–H(D) stretching bands is presented for 2,4-dithiouracil and its deuterated derivative taking into account an harmonic coupling between the high-frequency N–H(D) stretching and the low-frequency NźźźS stretch ingvibrations, resonance interaction between two equivalent hydro gen bonds in the dimer, anharmonicity of the potentials for the low-frequency vibrations in the ground and excited state of the N–H(D) stretching mode, Fermi resonance between the N–H(D) stretching and the first over tone of the N–H(D) bending vibrations, and electrical anharmonicity. The effect of deuteration has been successfully reproduced by our model calculations. In fra red, far-in fra red, Raman and low-frequency Raman spectra of the polycrystalline 2,4-dithiouracil have been recorded. The geometry and experimental frequencies are compared with the results of harmonic and an harmonic DFT calculations.