Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil
Low-temperature matrix isolation Fourier-transform infrared spectroscopy and quantum-chemical calcula-tions with DFT/B3LYP and MP2 methods were used for investigation of isolated 5-bromouracil (BrU) mole-cules. Only one tautomeric form of BrU was dominated in the low-temperature Ne, Ar, and Kr matri...
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| Veröffentlicht in: | Физика низких температур |
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| Datum: | 2013 |
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
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| Zitieren: | Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil / A.Yu. Ivanov, Yu.V. Rubin, S.A. Egupov, L.F. Belous, V.A. Karachevtsev // Физика низких температур. — 2013. — Т. 39, № 6. — С. 704–711. — Бібліогр.: 43 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862546383937994752 |
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| author | Ivanov, A.Yu. Rubin, Yu.V. Egupov, S.A. Belous, L.F. Karachevtsev, V.A. |
| author_facet | Ivanov, A.Yu. Rubin, Yu.V. Egupov, S.A. Belous, L.F. Karachevtsev, V.A. |
| citation_txt | Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil / A.Yu. Ivanov, Yu.V. Rubin, S.A. Egupov, L.F. Belous, V.A. Karachevtsev // Физика низких температур. — 2013. — Т. 39, № 6. — С. 704–711. — Бібліогр.: 43 назв. — англ. |
| collection | DSpace DC |
| container_title | Физика низких температур |
| description | Low-temperature matrix isolation Fourier-transform infrared spectroscopy and quantum-chemical calcula-tions with DFT/B3LYP and MP2 methods were used for investigation of isolated 5-bromouracil (BrU) mole-cules. Only one tautomeric form of BrU was dominated in the low-temperature Ne, Ar, and Kr matrices. It was revealed that population of minor hydroxy-tautomers did not exceed 0.2%. Appearance of additional absorption bands in the region of stretching vibrations CO (about 1710 cm⁻¹) as well as of deformation ones (1297, 1093, 901 cm⁻¹) was explained by Fermi resonance. In Ne matrices the peak intensities of absorption bands assigned to the out-of-plane vibrations of the ring and exocyclic atoms were decreased sharply. For the first time, least square method with the using of polynomial was proposed for the corrective scaling of calculated frequencies of vibrations. It is shown that the correction of calculated frequencies with the polynomial of degree two permits to decrease the root-mean-square discrepancy between the calculated and experimental ones to 4–5 cm⁻¹ in the re-gion of 1500–500 cm⁻¹. The same polynomial may be applied for the correction of spectra of molecules with a similar structure.
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| first_indexed | 2025-11-25T12:21:59Z |
| format | Article |
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| id | nasplib_isofts_kiev_ua-123456789-118473 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 0132-6414 |
| language | English |
| last_indexed | 2025-11-25T12:21:59Z |
| publishDate | 2013 |
| publisher | Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
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| spelling | Ivanov, A.Yu. Rubin, Yu.V. Egupov, S.A. Belous, L.F. Karachevtsev, V.A. 2017-05-30T12:24:03Z 2017-05-30T12:24:03Z 2013 Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil / A.Yu. Ivanov, Yu.V. Rubin, S.A. Egupov, L.F. Belous, V.A. Karachevtsev // Физика низких температур. — 2013. — Т. 39, № 6. — С. 704–711. — Бібліогр.: 43 назв. — англ. 0132-6414 PACS: 33.15.–e, 33.20.–t, 33.20.Ea, 82.30.Qt https://nasplib.isofts.kiev.ua/handle/123456789/118473 Low-temperature matrix isolation Fourier-transform infrared spectroscopy and quantum-chemical calcula-tions with DFT/B3LYP and MP2 methods were used for investigation of isolated 5-bromouracil (BrU) mole-cules. Only one tautomeric form of BrU was dominated in the low-temperature Ne, Ar, and Kr matrices. It was revealed that population of minor hydroxy-tautomers did not exceed 0.2%. Appearance of additional absorption bands in the region of stretching vibrations CO (about 1710 cm⁻¹) as well as of deformation ones (1297, 1093, 901 cm⁻¹) was explained by Fermi resonance. In Ne matrices the peak intensities of absorption bands assigned to the out-of-plane vibrations of the ring and exocyclic atoms were decreased sharply. For the first time, least square method with the using of polynomial was proposed for the corrective scaling of calculated frequencies of vibrations. It is shown that the correction of calculated frequencies with the polynomial of degree two permits to decrease the root-mean-square discrepancy between the calculated and experimental ones to 4–5 cm⁻¹ in the re-gion of 1500–500 cm⁻¹. The same polynomial may be applied for the correction of spectra of molecules with a similar structure. The present work was carried out due to the financial support (grant No. 0110U007895) of the National Acade-my of Sciences of Ukraine. The authors thank S.G. Stepa-nian for helpful discussions and R.I. Zubatyuk for his help in organization and carrying out of calculations. Quantum-chemical calculations were performed using computational cluster of B. Verkin Institute for Low Temperature Physics and Engineering of National Academy of Science of Ukraine and computational facilities of joint computational cluster of SSI “Institute for Single Crystals” and Institute for Scintillation Materials of National Academy of Science of Ukraine incorporated into Ukrainian National Grid. en Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України Физика низких температур Динамика кристаллической решетки Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil Article published earlier |
| spellingShingle | Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil Ivanov, A.Yu. Rubin, Yu.V. Egupov, S.A. Belous, L.F. Karachevtsev, V.A. Динамика кристаллической решетки |
| title | Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil |
| title_full | Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil |
| title_fullStr | Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil |
| title_full_unstemmed | Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil |
| title_short | Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil |
| title_sort | fermi resonance in ne, ar and kr-matrix infrared spectra of 5-bromouracil |
| topic | Динамика кристаллической решетки |
| topic_facet | Динамика кристаллической решетки |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/118473 |
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