Theoretical and matrix-isolation experimental study of the infrared spectra of 5-azauracil and 6-azauracil |
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| Affiliation: | 1. College of Chemistry and Chemical Engineering, and Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025, Heilongjiang, China;2. School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China;3. Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931, USA;1. Department of Analytical Chemistry, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague 6, Czech Republic;2. Department of Organic Technology, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague 6, Czech Republic;3. Department of Psychiatry, First Faculty of Medicine of the Charles University and General University Hospital in Prague, Ke Karlovu 11, 120 00 Prague 2, Czech Republic |
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| Abstract: | The infrared absorption spectra of 5-azauracil and 6-azauracil isolated in low-temperature Ar and N2 matrices are reported. Within the limits of accuracy of spectroscopic measurements, both compounds appear to exist, in Ar and N2 matrices, exclusively in dioxo tautomeric forms. An assignment of the observed infrared absorption bands is proposed based on the comparison of experimental frequencies and intensities with those calculated theoretically at ab initio Hartree-Fock level with 6-31G** basis set. Infrared spectra predicted at this level of theory reproduce the experimental spectra sufficiently accurately to enable a reliable assignment. Basis set dependency (6-31G**, 3–21G) of the theoretical result was also accounted for and it turned out that for accurate prediction of frequencies and intensities the use of basis set augmented with polarization functions is of crucial importance. |
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