Post-resonance Raman and theoretical studies on 1,3,2,4-benzodithiadiazines, formally anti-aromatic compounds Научная публикация
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Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084 |
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| Вых. Данные | Год: 2001, Том: 3, Номер: 8, Страницы: 1411-1418 Страниц : 8 DOI: 10.1039/b009433l | ||||||
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Реферат:
DFT calculations on 1,3,2,4-benzodithiadiazine (1) and its 5-F (2), 6-Cl (3) and 7-CH3 (4) derivatives showed these compounds to have essentially non-planar molecular conformations. The vibrational (IR and Raman) spectra of 1-4 were measured and assigned on the basis of the results of the theoretical calculations. N=S=N anti-symmetric and symmetric stretching modes were found at similar to 1220-1230 and similar to 965-975 cm(-1), respectively. Resonance Raman spectra of 1-4 were obtained with the 514.5, 496.5, 488.0, 476.5 and 457.9 nm excitation lines of an Argon laser, and a post-resonance Raman effect was observed. The Raman excitation profiles revealed a weak but definite pi -interaction of the carbocyclic and heterocyclic parts of the molecules which became stronger on going from 1 to 2. Comments on the possible existence of antiaromaticity for the title compounds in a planar conformation are given.
Библиографическая ссылка:
Schettino M.
, Romano R.M.
, Della Vedova C.O.
, Makarov A.Y.
, Zibarev A.V.
Post-resonance Raman and theoretical studies on 1,3,2,4-benzodithiadiazines, formally anti-aromatic compounds
Physical Chemistry Chemical Physics. 2001. V.3. N8. P.1411-1418. DOI: 10.1039/b009433l WOS Scopus OpenAlex
Post-resonance Raman and theoretical studies on 1,3,2,4-benzodithiadiazines, formally anti-aromatic compounds
Physical Chemistry Chemical Physics. 2001. V.3. N8. P.1411-1418. DOI: 10.1039/b009433l WOS Scopus OpenAlex
Идентификаторы БД:
| Web of science: | WOS:000167775800004 |
| Scopus: | 2-s2.0-0035870515 |
| OpenAlex: | W1974760515 |