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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2022
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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 |
author_sort | Martín Pendás, Ángel |
collection | PubMed |
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. |
format | Online Article Text |
id | pubmed-9184482 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
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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