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...

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Detalles Bibliográficos
Autores principales: Miranda-Quintana, Ramón Alain, Heidar-Zadeh, Farnaz, Fias, Stijn, Chapman, Allison E. A., Liu, Shubin, Morell, Christophe, Gómez, Tatiana, Cárdenas, Carlos, Ayers, Paul W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Chemistry
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

Internet

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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