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Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/71234
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dc.contributor.authorAzofra Mesa, Luis Miguelen_US
dc.contributor.authorElguero, Joséen_US
dc.contributor.authorAlkorta, Ibonen_US
dc.date.accessioned2020-04-04T05:06:21Z-
dc.date.accessioned2020-04-24T15:32:03Z-
dc.date.available2020-04-04T05:06:21Z-
dc.date.available2020-04-24T15:32:03Z-
dc.date.issued2020en_US
dc.identifier.issn1520-5215en_US
dc.identifier.otherScopus-
dc.identifier.urihttp://hdl.handle.net/10553/71234-
dc.description.abstractA conceptual DFT study of the dissociation of anionic and neutral phosphonate dimers has been carried out. In addition, the dianion complexes have been studied in the presence of two solvents, water and tetrahydrofuran. The dissociation of the dianion complexes in the gas phase and in solution present a maximum along the reaction coordinate that is not present in the neutral-neutral and anion-neutral complexes. The principal chemical descriptors (chemical potential, reaction electronic flux, hardness, and global electrophilicity index) do not show changes in their trends along the dissociation profiles even when there is an energy maximum in the case of the anion-anion complexes.en_US
dc.languageengen_US
dc.relation.ispartofJournal of Physical Chemistry Aen_US
dc.sourceThe journal of physical chemistry. A [ISSN 1520-5215], v. 124 (11), p. 2207-2214en_US
dc.subject23 Químicaen_US
dc.subject3312 Tecnología de materialesen_US
dc.subject3322 Tecnología energéticaen_US
dc.titleA conceptual DFT study of phosphonate dimers: dianions supported by H-Bondsen_US
dc.typeinfo:eu-repo/semantics/Articleen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/acs.jpca.9b10681en_US
dc.identifier.scopus85082098213-
dc.contributor.authorscopusid55142490200-
dc.contributor.authorscopusid35474081900-
dc.contributor.authorscopusid7005819296-
dc.description.lastpage2214en_US
dc.identifier.issue11-
dc.description.firstpage2207en_US
dc.relation.volume124en_US
dc.investigacionIngeniería y Arquitecturaen_US
dc.type2Artículoen_US
dc.utils.revisionSíen_US
dc.identifier.ulpgcSíen_US
dc.description.sjr0,756
dc.description.jcr2,781
dc.description.sjrqQ2
dc.description.jcrqQ2
dc.description.scieSCIE
item.fulltextCon texto completo-
item.grantfulltextopen-
crisitem.author.deptGIR IUNAT: Fotocatálisis y espectroscopía para aplicaciones medioambientales.-
crisitem.author.deptIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.orcid0000-0003-4974-1670-
crisitem.author.parentorgIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.fullNameAzofra Mesa, Luis Miguel-
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