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Abstract Topological analysis of electron localisation function (ELF) has been applied to study the nature of the B C, B C and B C bonds (1.278–1.645 A) in 19 molecules using… Click to show full abstract
Abstract Topological analysis of electron localisation function (ELF) has been applied to study the nature of the B C, B C and B C bonds (1.278–1.645 A) in 19 molecules using the DFT(M062x) method and 18 molecules using the CCSD method. The boron–carbon bond has a covalent-polarised character and is represented by the bonding disynaptic attractor and the basin, V(B,C). Population of the V(B,C) varies between 1.22 and 5.46e (M062x) or 1.93e and 5.45e (CCSD//CCSD(T)), respectively. The existence of single, double and triple BC bonds is confirmed by the topological results.
Journal Title: Polyhedron
Year Published: 2019
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