Topological analysis of electron localisation function: Unlocking the nature of B[sbnd]C chemical bond. Possible existence of multiple bonds B[dbnd]C and B[tbnd

Abstract

Topological analysis of electron localisation function (ELF) has been applied to study the nature of the BC, BC and BC bonds (1.278–1.645 Å) 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.