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How electron delocalization influences the electron-withdrawing properties of isomeric benzobischalcogenadiazoles Научная публикация

Журнал Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436
Вых. Данные Год: 2023, Том: 33, Номер: 3, Страницы: 372-375 Страниц : 4 DOI: 10.1016/j.mencom.2023.04.024
Авторы Levina Elena O. 1,2 , Bartashevich Ekaterina V. 2 , Batalov Alexey E. 2 , Rakitin Oleg A. 3,2 , Tsirelson Vladimir G. 4,2
Организации
1 N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
2 South Ural State University, 454080 Chelyabinsk, Russian Federation
3 N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
4 D. I. Mendeleev University of Chemical Technology of Russia, 125047 Moscow, Russian Federation

Реферат: The fermionic potential and delocalization indices for benzo-bis-1,2,5-chalcogenadiazoles reveal inhomogeneous electron delocalization in their benzene ring, which results in compactly localized lone electron pairs on the chalcogen atoms. These features of (de)localization are rooted in a local increase in the kinetic component of the electron correlation, which expresses the Fermi hole variability and the kinetic potential response to electron density variations in the benzene ring of benzobis-1,2,5-chalcogenadiazoles. This explains their better electron-withdrawing properties compared to benzobis-1,2,3-chalcogenadiazoles.
Библиографическая ссылка: Levina E.O. , Bartashevich E.V. , Batalov A.E. , Rakitin O.A. , Tsirelson V.G.
How electron delocalization influences the electron-withdrawing properties of isomeric benzobischalcogenadiazoles
Mendeleev Communications. 2023. V.33. N3. P.372-375. DOI: 10.1016/j.mencom.2023.04.024 WOS Scopus OpenAlex
Идентификаторы БД:
Web of science: WOS:001010881700001
Scopus: 2-s2.0-85159621965
OpenAlex: W4377016171
Цитирование в БД:
БД Цитирований
OpenAlex 3
Scopus 3
Web of science 3
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