Theoretical and spectroscopic study of infrared spectra of hydrogen-bonded 1-methyluracil crystal and its deuterated derivative
| Autor: | Jacek Kwiendacz, Marek Boczar, Marek J. Wójcik |
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| Rok vydání: | 2008 |
| Předmět: |
Models
Molecular Spectrophotometry Infrared Overtone Analytical chemistry General Physics and Astronomy Infrared spectroscopy Molecular physics symbols.namesake Computer Simulation Physics::Chemical Physics Physical and Theoretical Chemistry Uracil Quantitative Biology::Biomolecules Chemistry Anharmonicity Resonance Hydrogen Bonding Deuterium Models Chemical Excited state symbols Fermi resonance Crystallization Raman spectroscopy Hydrogen |
| Zdroj: | The Journal of Chemical Physics. 128:164506 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.2906125 |
| Popis: | Theoretical simulation of the band shape and fine structure of the N-H(D) stretching band is presented for 1-methyluracil and its deuterated derivative taking into account anharmonic coupling between the high-frequency N-H(D) stretching and the low-frequency N...O stretching vibrations, resonance interaction between two equivalent hydrogen 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 overtone of the N-H(D) bending vibrations, and electrical anharmonicity. The effect of deuteration has been successfully reproduced by our model calculations. Infrared, far-infrared, Raman, and low-frequency Raman spectra of the polycrystalline 1-methyluracil have been recorded. The geometry and experimental frequencies are compared with the results of harmonic and anharmonic B3LYP6-311++G(**) calculations. |
| Databáze: | OpenAIRE |
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