The Different Story of π Bonds

We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron cor...

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Autores principales: Cappelletti, Marco, Leccese, Mirko, Cococcioni, Matteo, Proserpio, Davide M., Martinazzo, Rocco
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8270318/
https://www.ncbi.nlm.nih.gov/pubmed/34206583
http://dx.doi.org/10.3390/molecules26133805
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author Cappelletti, Marco
Leccese, Mirko
Cococcioni, Matteo
Proserpio, Davide M.
Martinazzo, Rocco
author_facet Cappelletti, Marco
Leccese, Mirko
Cococcioni, Matteo
Proserpio, Davide M.
Martinazzo, Rocco
author_sort Cappelletti, Marco
collection PubMed
description We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron correlation play in this context, here analyzed with the help of simple models for [Formula: see text]- and [Formula: see text]-bonds, numerically exact solutions of Hubbard Hamiltonians and first principles (density functional theory) investigations of an extended set of systems.
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spelling pubmed-82703182021-07-10 The Different Story of π Bonds Cappelletti, Marco Leccese, Mirko Cococcioni, Matteo Proserpio, Davide M. Martinazzo, Rocco Molecules Article We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron correlation play in this context, here analyzed with the help of simple models for [Formula: see text]- and [Formula: see text]-bonds, numerically exact solutions of Hubbard Hamiltonians and first principles (density functional theory) investigations of an extended set of systems. MDPI 2021-06-22 /pmc/articles/PMC8270318/ /pubmed/34206583 http://dx.doi.org/10.3390/molecules26133805 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
Cappelletti, Marco
Leccese, Mirko
Cococcioni, Matteo
Proserpio, Davide M.
Martinazzo, Rocco
The Different Story of π Bonds
title The Different Story of π Bonds
title_full The Different Story of π Bonds
title_fullStr The Different Story of π Bonds
title_full_unstemmed The Different Story of π Bonds
title_short The Different Story of π Bonds
title_sort different story of π bonds
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8270318/
https://www.ncbi.nlm.nih.gov/pubmed/34206583
http://dx.doi.org/10.3390/molecules26133805
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