In the search for ditriel B⋯Al non-covalent bonding

Journal article

Berski, S. and Gordon, A. 2021. In the search for ditriel B⋯Al non-covalent bonding. New Journal of Chemistry . 45, pp. 16740-16749. https://doi.org/10.1039/D1NJ01963E
AuthorsBerski, S. and Gordon, A.
Abstract

The ditriel B⋯Al interaction has been characterised in Fδ−Bδ+⋯Alδ+Fδ− (δ > 0.6e) molecules using CCSD(T)/aug-cc-pVTZ calculations. It has a non-covalent character as evidenced by the topological analysis of electron density (AIM) and electron localisation function (ELF). The B⋯Al bonding is very weak (<1 kcal mol−1) and unique among the FBTF (T = B, Al, Ga, In) molecules. SAPT analysis shows that it has mainly an electrostatic character but the energetic stability of the molecule is gained at the second order of the perturbation expansion with the dispersion and induction energies. Substitution of the F atom by less electronegative atoms such as Cl, Br, I and At results in the shortening of the B⋯Al separation and creating XBAlX (X = Cl, Br, I, At) molecules with 2c–2e covalent B–Al bonds. The topology of ELF for BF and AlF bonds reveals features, which may be explained evoking the high electropositive character of the Al atom.

KeywordsElectrons; Atoms
Year2021
JournalNew Journal of Chemistry
Journal citation45, pp. 16740-16749
PublisherRoyal Society of Chemistry
ISSN1144-0546
1369-9261
Digital Object Identifier (DOI)https://doi.org/10.1039/D1NJ01963E
Official URLhttps://pubs.rsc.org/en/content/articlelanding/2021/NJ/D1NJ01963E
Publication dates
Online24 Aug 2021
Publication process dates
Accepted08 Jul 2021
Deposited22 Aug 2022
Accepted author manuscript
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Output statusPublished
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