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Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles
In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation theory. While negative interaction energies can explain reactivity, reactivity...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Frontiers Media S.A.
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9352952/ https://www.ncbi.nlm.nih.gov/pubmed/35936089 http://dx.doi.org/10.3389/fchem.2022.929464 |
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author | Miranda-Quintana, Ramón Alain Heidar-Zadeh, Farnaz Fias, Stijn Chapman, Allison E. A. Liu, Shubin Morell, Christophe Gómez, Tatiana Cárdenas, Carlos Ayers, Paul W. |
author_facet | Miranda-Quintana, Ramón Alain Heidar-Zadeh, Farnaz Fias, Stijn Chapman, Allison E. A. Liu, Shubin Morell, Christophe Gómez, Tatiana Cárdenas, Carlos Ayers, Paul W. |
author_sort | Miranda-Quintana, Ramón Alain |
collection | PubMed |
description | In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation theory. While negative interaction energies can explain reactivity, reactivity is often more simply explained using the “|dμ| big is good” rule or the maximum hardness principle. Expressions for the change in chemical potential (μ) and hardness when two reagents interact are derived. A partial justification for the maximum hardness principle is that the terms that appear in the interaction energy expression often reappear in the expression for the interaction hardness, but with opposite sign. |
format | Online Article Text |
id | pubmed-9352952 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-93529522022-08-06 Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles Miranda-Quintana, Ramón Alain Heidar-Zadeh, Farnaz Fias, Stijn Chapman, Allison E. A. Liu, Shubin Morell, Christophe Gómez, Tatiana Cárdenas, Carlos Ayers, Paul W. Front Chem Chemistry In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation theory. While negative interaction energies can explain reactivity, reactivity is often more simply explained using the “|dμ| big is good” rule or the maximum hardness principle. Expressions for the change in chemical potential (μ) and hardness when two reagents interact are derived. A partial justification for the maximum hardness principle is that the terms that appear in the interaction energy expression often reappear in the expression for the interaction hardness, but with opposite sign. Frontiers Media S.A. 2022-07-22 /pmc/articles/PMC9352952/ /pubmed/35936089 http://dx.doi.org/10.3389/fchem.2022.929464 Text en Copyright © 2022 Miranda-Quintana, Heidar-Zadeh, Fias, Chapman, Liu, Morell, Gómez, Cárdenas and Ayers. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Chemistry Miranda-Quintana, Ramón Alain Heidar-Zadeh, Farnaz Fias, Stijn Chapman, Allison E. A. Liu, Shubin Morell, Christophe Gómez, Tatiana Cárdenas, Carlos Ayers, Paul W. Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles |
title | Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles |
title_full | Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles |
title_fullStr | Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles |
title_full_unstemmed | Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles |
title_short | Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles |
title_sort | molecular interactions from the density functional theory for chemical reactivity: interaction chemical potential, hardness, and reactivity principles |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9352952/ https://www.ncbi.nlm.nih.gov/pubmed/35936089 http://dx.doi.org/10.3389/fchem.2022.929464 |
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