The electronic structure of molecules with the B F and B Cl bond in light of the topological analysis of electron localization function: Possibility of multiple bonds?

Journal article

Mierzwa, G., Gordon, A.J. and Berski, S. 2018. The electronic structure of molecules with the B F and B Cl bond in light of the topological analysis of electron localization function: Possibility of multiple bonds? International Journal of Quantum Chemistry. 118, p. e25781. https://doi.org/10.1002/qua.25781
AuthorsMierzwa, G., Gordon, A.J. and Berski, S.
Abstract

Topological analysis of electron localisation function (ELF) has been used to study the nature of the B X (X = F, Cl) bonds in 26 molecules. Twelve small molecules with formal B X, B X, and B X bonds and 14 organoboron molecules with the B Cl bond from the Cambridge Structural Database have been studied using CCSD, DFT(M062x) methods. As the V(B,F) basin population for the investigated molecules is smaller than 4 and 6e, the existence of B X, B X bonds is not confirmed. The results show higher polarity of B F bonds as compared to the B Cl bonds. Electronic structure of selected molecules has been discussed from the ELF-topological perspective.

KeywordsB-Cl; B-F; Chemical bond; Double bond; Electron localisation function; Lewis structure; QCT; Quantum chemical topology; Triple bond
Year2018
JournalInternational Journal of Quantum Chemistry
Journal citation118, p. e25781
PublisherWiley
ISSN0020-7608
1097-461X
Digital Object Identifier (DOI)https://doi.org/10.1002/qua.25781
Official URLhttps://onlinelibrary.wiley.com/doi/10.1002/qua.25781
Publication dates
Online12 Nov 2018
Publication process dates
Accepted19 Jul 2018
Deposited08 Jan 2024
Output statusPublished
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Makarewicz, E,, Lundell, J., Gordon, A.J. and Berski, S. 2016. On the nature of interactions in the F2OXe…NCCH3 complex: Is there the Xe(IV)-N bond? Journal of Computational Chemistry. 37 (20), pp. 1876-1886. https://doi.org/10.1002/jcc.24402
Diversity of the nature of the nitrogen-oxygen bond in inorganic and organic nitrites in the light of topological analysis of electron localisation function (ELF)
Berski, S. and Gordon, A. J. 2016. Diversity of the nature of the nitrogen-oxygen bond in inorganic and organic nitrites in the light of topological analysis of electron localisation function (ELF). in: Applications of Topological Methods in Molecular Chemistry https://link.springer.com/chapter/10.1007/978-3-319-29022-5_19 Springer. pp. 529-551
How many electrons form chemical bonds in the NgBeS (Ng = Ar, Kr, Xe) molecules? Topological study using the electron localisation function (ELF) and electron localisability indicator (ELI-D)
Makarewicz, E., Gordon, A.J. and Berski, S. 2016. How many electrons form chemical bonds in the NgBeS (Ng = Ar, Kr, Xe) molecules? Topological study using the electron localisation function (ELF) and electron localisability indicator (ELI-D). Structural Chemistry. 27, pp. 57-64. https://doi.org/10.1007/s11224-015-0719-0
The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and schiff bases. Effect of substitution and solvation on the reaction mechanism
Berski, S., Gordon, A. J. and Ciunik, Z.L. 2015. The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and schiff bases. Effect of substitution and solvation on the reaction mechanism. Journal of Molecular Modeling. 21, p. 57. https://doi.org/10.1007/s00894-015-2606-4
Nature of the bonding in the AuNgX (Ng = Ar, Kr, Xe; X = F, Cl, Br, I) molecules. Topological study on electron density and the electron localization function (ELF)
Makarewicz, E., Gordon, A. J. and Berski, S. 2015. Nature of the bonding in the AuNgX (Ng = Ar, Kr, Xe; X = F, Cl, Br, I) molecules. Topological study on electron density and the electron localization function (ELF). Journal of Physical Chemistry A. 119 (11), p. 2401–2412. https://doi.org/10.1021/jp508266k
On the multiple B-O bonding using the topological analysis of electron localisation function (ELF)
Mierzwa, G., Gordon, A. J., Latajka, Z. and Berski, S. 2014. On the multiple B-O bonding using the topological analysis of electron localisation function (ELF). Computational and Theoretical Chemistry. 1053, pp. 130-141. https://doi.org/10.1016/j.comptc.2014.10.003