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The role of references and the elusive nature of the chemical bond

Chemical bonding theory is of utmost importance to chemistry, and a standard paradigm in which quantum mechanical interference drives the kinetic energy lowering of two approaching fragments has emerged. Here we report that both internal and external reference biases remain in this model, leaving pl...

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Autores principales: Martín Pendás, Ángel, Francisco, Evelio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9184482/
https://www.ncbi.nlm.nih.gov/pubmed/35680893
http://dx.doi.org/10.1038/s41467-022-31036-6
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author Martín Pendás, Ángel
Francisco, Evelio
author_facet Martín Pendás, Ángel
Francisco, Evelio
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description Chemical bonding theory is of utmost importance to chemistry, and a standard paradigm in which quantum mechanical interference drives the kinetic energy lowering of two approaching fragments has emerged. Here we report that both internal and external reference biases remain in this model, leaving plenty of unexplored territory. We show how the former biases affect the notion of wavefunction interference, which is purportedly recognized as the most basic bonding mechanism. The latter influence how bonding models are chosen. We demonstrate that the use of real space analyses are as reference-less as possible, advocating for their use. Delocalisation emerges as the reference-less equivalent to interference and the ultimate root of bonding. Atoms (or fragments) in molecules should be understood as a statistical mixture of components differing in electron number, spin, etc.
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spelling pubmed-91844822022-06-11 The role of references and the elusive nature of the chemical bond Martín Pendás, Ángel Francisco, Evelio Nat Commun Article Chemical bonding theory is of utmost importance to chemistry, and a standard paradigm in which quantum mechanical interference drives the kinetic energy lowering of two approaching fragments has emerged. Here we report that both internal and external reference biases remain in this model, leaving plenty of unexplored territory. We show how the former biases affect the notion of wavefunction interference, which is purportedly recognized as the most basic bonding mechanism. The latter influence how bonding models are chosen. We demonstrate that the use of real space analyses are as reference-less as possible, advocating for their use. Delocalisation emerges as the reference-less equivalent to interference and the ultimate root of bonding. Atoms (or fragments) in molecules should be understood as a statistical mixture of components differing in electron number, spin, etc. Nature Publishing Group UK 2022-06-09 /pmc/articles/PMC9184482/ /pubmed/35680893 http://dx.doi.org/10.1038/s41467-022-31036-6 Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Martín Pendás, Ángel
Francisco, Evelio
The role of references and the elusive nature of the chemical bond
title The role of references and the elusive nature of the chemical bond
title_full The role of references and the elusive nature of the chemical bond
title_fullStr The role of references and the elusive nature of the chemical bond
title_full_unstemmed The role of references and the elusive nature of the chemical bond
title_short The role of references and the elusive nature of the chemical bond
title_sort role of references and the elusive nature of the chemical bond
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9184482/
https://www.ncbi.nlm.nih.gov/pubmed/35680893
http://dx.doi.org/10.1038/s41467-022-31036-6
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