On the nature of the boron–copper interaction. Topological study of the electron localisation function (ELF)

Journal article

Mierzwa, G., Gordon, A.J. and Berski, S. 2018. On the nature of the boron–copper interaction. Topological study of the electron localisation function (ELF). New Journal of Chemistry . 42, pp. 17096-17114. https://doi.org/10.1039/c8nj03516d
AuthorsMierzwa, G., Gordon, A.J. and Berski, S.
Abstract

Topological analysis of the Electron Localization Function (ELF) has been applied to study the nature of the boron–copper bonds in the BCu molecule and a series of 18 organoboron compounds with bond lengths between 1.994 and 2.671 Å. The three-center and two-center covalent bonds have been found through localisation of the V(B,Cu,A), A = Mn, Cu, B, H and C, and V(B,Cu) attractors with the basin populations from 1.49 to 3.13e and from 2.49 to 2.99e, respectively. For ropt(B,Cu) > 2.5 Å, B⋯Cu interactions, characterised by very small basin populations, between 0.12 and 0.49e have been observed. Topological analysis of ELF has not proven the existence of a triple B[triple bond, length as m-dash]Cu bond.

KeywordsBoron; Copper; ELF; Electron Localisation Function
Year2018
JournalNew Journal of Chemistry
Journal citation42, pp. 17096-17114
PublisherRoyal Society of Chemistry
ISSN1144-0546
1369-9261
Digital Object Identifier (DOI)https://doi.org/10.1039/c8nj03516d
Official URLhttps://pubs.rsc.org/en/content/articlelanding/2018/NJ/C8NJ03516D
Publication dates
Print27 Sep 2018
Publication process dates
Accepted14 Sep 2018
Deposited08 Jan 2024
Output statusPublished
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