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
Authors | Mierzwa, 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. |
Keywords | ELF; Topology; Chemical bond; BC; Electron localisation |
Year | 2019 |
Journal | Polyhedron |
Journal citation | 170, pp. 180-187 |
Publisher | Elsevier |
ISSN | 0277-5387 |
1873-3719 | |
Digital Object Identifier (DOI) | https://doi.org/https://doi.org/10.1016/j.poly.2019.05.035 |
Official URL | https://www.sciencedirect.com/science/article/pii/S0277538719303651?via%3Dihub |
Publication dates | |
Online | 28 May 2019 |
13 Jun 2019 | |
Publication process dates | |
Accepted | 17 May 2019 |
Deposited | 04 Jan 2024 |
Output status | Published |
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
49
total views0
total downloads1
views this month0
downloads this month