Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles

dc.creatorMiranda-Quintana, Ramón Alain
dc.creatorHeidar-Zadeh, Farnaz
dc.creatorFias, Stijn
dc.creatorChapman, Allison E. A.
dc.creatorLiu, Shubin
dc.creatorMorell, Christophe
dc.creatorGómez, Tatiana
dc.creatorCárdenas, Carlos
dc.creatorAyers, Paul W.
dc.date2024-04-10T06:36:20Z
dc.date2024-04-10T06:36:20Z
dc.date2022
dc.date.accessioned2024-07-17T21:14:48Z
dc.date.available2024-07-17T21:14:48Z
dc.identifier10.3389/fchem.2022.929464
dc.identifier22962646
dc.identifierhttps://hdl.handle.net/20.500.12728/11030
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/9509741
dc.descriptionIn 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. Copyright © 2022 Miranda-Quintana, Heidar-Zadeh, Fias, Chapman, Liu, Morell, Gómez, Cárdenas and Ayers.
dc.descriptionCenters of Excellence With Basal-Conicyt, (FB0807); UNC EFRC; U.S. Department of Energy, USDOE; Office of Science, SC; Basic Energy Sciences, BES, (DE-SC0001011); University of Florida, UF; Compute Canada; Natural Sciences and Engineering Research Council of Canada, NSERC; Canada Research Chairs; Fondo Nacional de Desarrollo Científico y Tecnológico, FONDECYT, (1220366)
dc.formatapplication/pdf
dc.languageen
dc.publisherFrontiers Media S.A.
dc.subjectchemical potential
dc.subjectchemical reactivity
dc.subjectDFT‐density functional theory
dc.subjectHSAB (hard-soft-acid-base) concept
dc.subjectvariational principle
dc.titleMolecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles
dc.typeArticle


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