Topological analysis of electron localisation function: Unlocking the nature of B-C chemical bond. Possible existence of multiple bonds B@C and B„C

Journal article

Mierzwa, G., Gordon, A.J. and Berski, S. 2019. Topological analysis of electron localisation function: Unlocking the nature of B-C chemical bond. Possible existence of multiple bonds B@C and B„C. Polyhedron. 170, pp. 180-187. https://doi.org/https://doi.org/10.1016/j.poly.2019.05.035
AuthorsMierzwa, G., Gordon, A.J. and Berski, S.
Abstract

Topological analysis of electron localisation function (ELF) has been applied to study the nature of the Bsingle bondC, Bdouble bondC and Btriple bondC 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.

KeywordsELF; Topology; Chemical bond; BC; Electron localisation
Year2019
JournalPolyhedron
Journal citation170, pp. 180-187
PublisherElsevier
ISSN0277-5387
1873-3719
Digital Object Identifier (DOI)https://doi.org/https://doi.org/10.1016/j.poly.2019.05.035
Official URLhttps://www.sciencedirect.com/science/article/pii/S0277538719303651?via%3Dihub
Publication dates
Online28 May 2019
Print13 Jun 2019
Publication process dates
Accepted17 May 2019
Deposited04 Jan 2024
Output statusPublished
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https://repository.canterbury.ac.uk/item/96v1q/topological-analysis-of-electron-localisation-function-unlocking-the-nature-of-b-c-chemical-bond-possible-existence-of-multiple-bonds-b-c-and-b-c

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