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• W2890828966 abstract "Abstract Topological analysis of electron localisation function (ELF) has been used to study the nature of the BX (X = F, Cl) bonds in 26 molecules. Twelve small molecules with formal BX, BX, and BX bonds and 14 organoboron molecules with the BCl bond from the Cambridge Structural Database have been studied using CCSD, DFT(M062x) methods. As the V (B,F) basin population for the investigated molecules is smaller than 4 and 6e, the existence of BX, BX bonds is not confirmed. The results show higher polarity of BF bonds as compared to the BCl bonds. Electronic structure of selected molecules has been discussed from the ELF‐topological perspective." @default.
• W2890828966 created "2018-09-27" @default.
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• W2890828966 date "2018-09-06" @default.
• W2890828966 modified "2023-09-25" @default.
• W2890828966 title "The electronic structure of molecules with the BF and BCl bond in light of the topological analysis of electron localization function: Possibility of multiple bonds?" @default.
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• W2890828966 doi "https://doi.org/10.1002/qua.25781" @default.
• W2890828966 hasPublicationYear "2018" @default.
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