The effect of a heteroatom on the structure and vibrational spectra of Heteroannulated tetraphenylenes
Based on calculations by the DFT method, we have theoretically compared IR absorption and Raman spectra of tetraoxa[8]circulene (4O) and its analogs that contain sulfur (4S) and selenium (4Se) atoms. Calculations have shown that the structure of investigated molecules and observed shifts of similar...
| Published in: | Optics and spectroscopy Vol. 119, № 4. P. 620-632 |
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| Main Author: | |
| Other Authors: | , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Online Access: | http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000569505 Перейти в каталог НБ ТГУ |
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| 008 | 170407|2015 ru s c eng d | ||
| 024 | 7 | |a 10.1134/S0030400X15090192 |2 doi | |
| 035 | |a to000569505 | ||
| 039 | 9 | |a 201704100852 |c 201704071820 |d VLOAD |y 201704071703 |z Александр Эльверович Гилязов | |
| 040 | |a RU-ToGU |b rus |c RU-ToGU | ||
| 100 | 1 | |a Minaeva, Valentina A. |9 107263 | |
| 245 | 1 | 4 | |a The effect of a heteroatom on the structure and vibrational spectra of Heteroannulated tetraphenylenes |c V. A. Minaeva, G. V. Baryshnikov, B. F. Minaev |
| 504 | |a Библиогр.: 28 назв. | ||
| 520 | 3 | |a Based on calculations by the DFT method, we have theoretically compared IR absorption and Raman spectra of tetraoxa[8]circulene (4O) and its analogs that contain sulfur (4S) and selenium (4Se) atoms. Calculations have shown that the structure of investigated molecules and observed shifts of similar vibrations in their IR and Raman spectra are interrelated. We have constructed correlation schemes of frequency shifts of normal vibrations upon passage from planar 4O circulene to its 4S and 4Se nonplanar analogs. The obtained data are of fundamental interest both from the point of view of specific selection rules and in the context of the novelty of the force field, where the conjugation of the internal and external macrocycles with heteroatoms manifests itself. | |
| 653 | |a гетероатомы | ||
| 653 | |a колебательные спектры | ||
| 653 | |a спектры комбинационного рассеяния | ||
| 653 | |a ИК-спектры | ||
| 655 | 4 | |a статьи в журналах |9 879358 | |
| 700 | 1 | |a Baryshnikov, Gleb V. |9 107262 | |
| 700 | 1 | |a Minaev, Boris F. |9 94479 | |
| 773 | 0 | |t Optics and spectroscopy |d 2015 |g Vol. 119, № 4. P. 620-632 |x 0030-400X | |
| 852 | 4 | |a RU-ToGU | |
| 856 | 7 | |u http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000569505 | |
| 856 | |y Перейти в каталог НБ ТГУ |u https://koha.lib.tsu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=422598 | ||
| 908 | |a статья | ||
| 999 | |c 422598 |d 422598 | ||