Pauling’s Conceptions of Hybridization and Resonance in Modern Quantum Chemistry

We employ the tools of natural bond orbital (NBO) and natural resonance theory (NRT) analysis to demonstrate the robustness, consistency, and accuracy with which Linus Pauling’s qualitative conceptions of directional hybridization and resonance delocalization are manifested in all known variants of...

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Detalles Bibliográficos
Autores principales: Glendening, Eric D., Weinhold, Frank
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8303469/
https://www.ncbi.nlm.nih.gov/pubmed/34299384
http://dx.doi.org/10.3390/molecules26144110
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author Glendening, Eric D.
Weinhold, Frank
author_facet Glendening, Eric D.
Weinhold, Frank
author_sort Glendening, Eric D.
collection PubMed
description We employ the tools of natural bond orbital (NBO) and natural resonance theory (NRT) analysis to demonstrate the robustness, consistency, and accuracy with which Linus Pauling’s qualitative conceptions of directional hybridization and resonance delocalization are manifested in all known variants of modern computational quantum chemistry methodology.
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spelling pubmed-83034692021-07-25 Pauling’s Conceptions of Hybridization and Resonance in Modern Quantum Chemistry Glendening, Eric D. Weinhold, Frank Molecules Article We employ the tools of natural bond orbital (NBO) and natural resonance theory (NRT) analysis to demonstrate the robustness, consistency, and accuracy with which Linus Pauling’s qualitative conceptions of directional hybridization and resonance delocalization are manifested in all known variants of modern computational quantum chemistry methodology. MDPI 2021-07-06 /pmc/articles/PMC8303469/ /pubmed/34299384 http://dx.doi.org/10.3390/molecules26144110 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Glendening, Eric D.
Weinhold, Frank
Pauling’s Conceptions of Hybridization and Resonance in Modern Quantum Chemistry
title Pauling’s Conceptions of Hybridization and Resonance in Modern Quantum Chemistry
title_full Pauling’s Conceptions of Hybridization and Resonance in Modern Quantum Chemistry
title_fullStr Pauling’s Conceptions of Hybridization and Resonance in Modern Quantum Chemistry
title_full_unstemmed Pauling’s Conceptions of Hybridization and Resonance in Modern Quantum Chemistry
title_short Pauling’s Conceptions of Hybridization and Resonance in Modern Quantum Chemistry
title_sort pauling’s conceptions of hybridization and resonance in modern quantum chemistry
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8303469/
https://www.ncbi.nlm.nih.gov/pubmed/34299384
http://dx.doi.org/10.3390/molecules26144110
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