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Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents
dc.contributor.author | Miranda-Quintana, Ramón Alain | |
dc.contributor.author | Heidar-Zadeh, Farnaz | |
dc.contributor.author | Fias, Stijn | |
dc.contributor.author | Chapman, Allison E. A. | |
dc.contributor.author | Liu, Shubin | |
dc.contributor.author | Morell, Christophe | |
dc.contributor.author | Gómez, Tatiana | |
dc.contributor.author | Cárdenas, Carlos | |
dc.contributor.author | Ayers, Paul W. | |
dc.date.accessioned | 2024-04-10T06:32:34Z | |
dc.date.available | 2024-04-10T06:32:34Z | |
dc.date.issued | 2022 | |
dc.identifier | 10.3389/fchem.2022.906674 | |
dc.identifier.issn | 22962646 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12728/11009 | |
dc.description.abstract | Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair of reagents is well-matched requires developing reactivity rules that depend on both reagents. This can be achieved using the expression for the minimum-interaction-energy obtained from the density functional reactivity theory. Different terms in this expression will be dominant in different circumstances; depending on which terms control the reactivity, different reactivity indicators will be preferred. Copyright © 2022 Miranda-Quintana, Heidar-Zadeh, Fias, Chapman, Liu, Morell, Gómez, Cárdenas and Ayers.; (Figure presented.) Copyright © 2022 Miranda-Quintana, Heidar-Zadeh, Fias, Chapman, Liu, Morell, Gómez, Cárdenas and Ayers. | es_ES |
dc.description.sponsorship | Centers of Excellence With Basal-Conicyt, (FB0807); 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) | es_ES |
dc.language.iso | en | es_ES |
dc.publisher | Frontiers Media S.A. | es_ES |
dc.subject | chemical reactivity | es_ES |
dc.subject | conceptual chemistry | es_ES |
dc.subject | density functional theory | es_ES |
dc.subject | molecular Interaction analysis | es_ES |
dc.subject | response function | es_ES |
dc.title | Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents | es_ES |
dc.type | Article | es_ES |