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The electronic structure of molecules with the BF and BCl bond in light of the topological analysis of electron localization function: Possibility of multiple bonds?
Author(s) -
Mierzwa Grzegorz,
Gordon Agnieszka J.,
Berski Slawomir
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25781
Subject(s) - molecule , chemistry , electron localization function , atoms in molecules , topology (electrical circuits) , function (biology) , electron , population , crystallography , physics , quantum mechanics , combinatorics , mathematics , organic chemistry , evolutionary biology , biology , demography , sociology
Topological analysis of electron localisation function (ELF) has been used to study the nature of the BX (X = F, Cl) bonds in 26 molecules. Twelve small molecules with formal BX, BX, and BX bonds and 14 organoboron molecules with the BCl 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 BX, BX bonds is not confirmed. The results show higher polarity of BF bonds as compared to the BCl bonds. Electronic structure of selected molecules has been discussed from the ELF‐topological perspective.