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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| Дата: | 2013 |
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| Автори: | , , , , |
| Формат: | Стаття |
| Мова: | English |
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2013
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| Назва видання: | Физика низких температур |
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| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/118473 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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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irk-123456789-1184732017-05-31T03:08:47Z 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 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. 2013 Article 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 http://dspace.nbuv.gov.ua/handle/123456789/118473 en Физика низких температур Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| topic |
Динамика кристаллической решетки Динамика кристаллической решетки |
| spellingShingle |
Динамика кристаллической решетки Динамика кристаллической решетки Ivanov, A.Yu. Rubin, Yu.V. Egupov, S.A. Belous, L.F. Karachevtsev, V.A. Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil 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. |
| format |
Article |
| 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. |
| author_sort |
Ivanov, A.Yu. |
| title |
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_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_sort |
fermi resonance in ne, ar and kr-matrix infrared spectra of 5-bromouracil |
| publisher |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| publishDate |
2013 |
| topic_facet |
Динамика кристаллической решетки |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/118473 |
| 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. |
| series |
Физика низких температур |
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