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
Authors | Mierzwa, 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. |
Keywords | B-Cl; B-F; Chemical bond; Double bond; Electron localisation function; Lewis structure; QCT; Quantum chemical topology; Triple bond |
Year | 2018 |
Journal | International Journal of Quantum Chemistry |
Journal citation | 118, p. e25781 |
Publisher | Wiley |
ISSN | 0020-7608 |
1097-461X | |
Digital Object Identifier (DOI) | https://doi.org/10.1002/qua.25781 |
Official URL | https://onlinelibrary.wiley.com/doi/10.1002/qua.25781 |
Publication dates | |
Online | 12 Nov 2018 |
Publication process dates | |
Accepted | 19 Jul 2018 |
Deposited | 08 Jan 2024 |
Output status | Published |
References | [1] C. A. Coulson, Valence, 2nd Revised ed., Oxford University Press, London, 1961. |
https://repository.canterbury.ac.uk/item/96v1y/-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
67
total views0
total downloads0
views this month0
downloads this month
Export as
Related outputs
Exploring the factors for inequalities in attainment outcomes within foundation year business and law at CCCU – A student perspective
Gordon, A.J, Tschirhart, C. and Rolfe, P. 2025. Exploring the factors for inequalities in attainment outcomes within foundation year business and law at CCCU – A student perspective.How can we educate future generations to effectively respond to global challenges and live sustainably?
Gordon, A.J. and Simpson, S. 2024. How can we educate future generations to effectively respond to global challenges and live sustainably? in: Billingsley, B., Chappell, K. and Simpson, S. (ed.) The Future of Knowledge: The Role of Epistemic Insight in Interdisciplinary Learning London Bloomsbury. pp. 117-136Importance of entrepreneurship for students and academics.
Gordon, A.J. 2024. Importance of entrepreneurship for students and academics.The challenges of leading and managing Polish Saturday schools in the United Kingdom.
Gordon, A. J. and Kozinska, M.A. 2024. The challenges of leading and managing Polish Saturday schools in the United Kingdom.Building collaborations for a better future: Empowering diverse communities in Kent through collaboration, innovation and research
Gordon, A. J. and Stancu, R. F. 2024. Building collaborations for a better future: Empowering diverse communities in Kent through collaboration, innovation and research.Creative strategies for implementing digital tools
Gordon, A.J. and Keane, K. 2024. Creative strategies for implementing digital tools .Harnessing the power of AI in business
Gordon, A. J. and Keane, K. 2024. Harnessing the power of AI in business.A self-study of teaching teachers using Epistemic Insight
Warhurst, A., Gordon, A.J. and Campbell, R. 2024. A self-study of teaching teachers using Epistemic Insight.Exploring leadership and entrepreneurship in Polish supplementary schools in England: A pilot study
Gordon, A. J. and Kozinska, M.A. 2024. Exploring leadership and entrepreneurship in Polish supplementary schools in England: A pilot study.
Female entrepreneurship: Challenges and opportunities
Gordon, A.J. 2024. Female entrepreneurship: Challenges and opportunities.
EI STFC Power of Light animation - introducing Big Questions and Diamond Light Source
Cullimore, M., Billingsley, B., Heyes, J. and Gordon, A. EI STFC Power of Light animation - introducing Big Questions and Diamond Light Source. https://doi.org/10.5281/zenodo.7439214Topological analysis of Electron Localization Function (ELF) as a tool for understanding electronic structure
Berski, S. and Gordon, A. J. 2023. Topological analysis of Electron Localization Function (ELF) as a tool for understanding electronic structure. in: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering Elsevier.