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

How electron delocalization influences the electron-withdrawing properties of isomeric benzobischalcogenadiazoles Full article

Journal

Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436

Output data

Year: 2023, Volume: 33, Number: 3, Pages: 372-375 Pages count : 4 DOI: 10.1016/j.mencom.2023.04.024

Authors

Levina Elena O. ^1,2 , Bartashevich Ekaterina V. ² , Batalov Alexey E. ² , Rakitin Oleg A. ^3,2 , Tsirelson Vladimir G. ^4,2

Affiliations

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

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.

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

Web of science:	WOS:001010881700001
Scopus:	2-s2.0-85159621965
OpenAlex:	W4377016171

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