How electron delocalization influences the electron-withdrawing properties of isomeric benzobischalcogenadiazoles |
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| Institution: | 1. South Ural State University, 454080 Chelyabinsk, Russian Federation;2. N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Moscow, 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;1. Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation;2. N. M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 119334 Moscow, Russian Federation;3. Photochemistry Centre, FRC ‘Crystallography and Photonics’, Russian Academy of Sciences, 119421 Moscow, Russian Federation;1. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119334 Moscow, Russian Federation;2. D. I. Mendeleev University of Chemical Technology of Russia, 125047 Moscow, Russian Federation;3. M. M. Shemyakin–Yu. A. Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, 117997 Moscow, Russian Federation;4. Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation;1. Department of Chemistry and Technology, Tver State University, 170100 Tver, Russian Federation;2. All-Russian Scientific Research Institute for Physical-Engineering and Radiotechnical Metrology, 141570 Mendeleevo, Moscow Region, Russian Federation;3. V. N. Orekhovich Institute of Biomedical Chemistry, 119121 Moscow, Russian Federation;1. A. G. Merzhanov Institute of Structural Macrokinetics and Materials Science, Russian Academy of Sciences, 142432 Chernogolovka, Moscow Region, Russian Federation;2. N. N. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, 119991 Moscow, Russian Federation |
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| Abstract: | 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 |
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| Keywords: | benzobischalcogenadiazoles orbital-free DFT electron delocalization indices Fermi hole electron acceptors |
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