Solvent reorganization triggers photo-induced solvated electron generation in phenol

dc.contributor.authorSandler, Isolde
dc.contributor.authorNogueira, Juan
dc.contributor.authorGonzalez, Leticia
dc.date.accessioned2020-07-27T01:54:56Z
dc.date.available2020-07-27T01:54:56Z
dc.date.issued2019
dc.date.updated2020-04-19T08:28:34Z
dc.description.abstractThe analysis of the absorption spectrum and density of states of a cluster of phenol solvated with 15 water molecules indicates that the reorganization of the water molecules, facilitating the formation of solvated electrons, is a plausible mechanism in the photodissociation of phenol. Using quantitative wavefunction analysis, we demonstrate that while charge-transfer states involving electron transfer from phenol to water are mainly dark, a considerable number of them exists below the maximum of the ππ* absorption band and could be populated by internal conversion. These low-lying charge-transfer states do not show extended O–H distances, but are found for large electron–hole separations at which several water molecules can solvate and stabilize the transferred electron. Thus, charge-transfer states in solvated phenol can be stabilized by two factors: (i) elongation of the O–H bond, as was extensively discussed in the past, and (ii) reorganization of solvent molecules, as it is shown here.
dc.format.mimetypeapplication/pdfen_AU
dc.identifier.issn1463-9076en_AU
dc.identifier.urihttp://hdl.handle.net/1885/206624
dc.language.isoen_AUen_AU
dc.provenanceOpen Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.en_AU
dc.publisherRoyal Society of Chemistryen_AU
dc.rights© the Owner Societies 2019en_AU
dc.rights.licenseCreative Commons Attribution 3.0 Unported Licenceen_AU
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/en_AU
dc.sourcePhysical Chemistry Chemical Physicsen_AU
dc.titleSolvent reorganization triggers photo-induced solvated electron generation in phenolen_AU
dc.typeJournal articleen_AU
dcterms.accessRightsOpen Accessen_AU
local.bibliographicCitation.issue26en_AU
local.bibliographicCitation.lastpage14269en_AU
local.bibliographicCitation.startpage14261en_AU
local.contributor.affiliationSandler, Isolde, University of Viennaen_AU
local.contributor.affiliationNogueira, Juan, College of Science, ANUen_AU
local.contributor.affiliationGonzalez, Leticia, University of Viennaen_AU
local.contributor.authoremailu1058787@anu.edu.auen_AU
local.contributor.authoruidNogueira, Juan, u1058787en_AU
local.description.notesImported from ARIES
local.identifier.absfor060110 - Receptors and Membrane Biologyen_AU
local.identifier.absfor060112 - Structural Biology (incl. Macromolecular Modelling)en_AU
local.identifier.absfor029901 - Biological Physicsen_AU
local.identifier.absseo970106 - Expanding Knowledge in the Biological Sciencesen_AU
local.identifier.absseo920111 - Nervous System and Disordersen_AU
local.identifier.absseo970111 - Expanding Knowledge in the Medical and Health Sciencesen_AU
local.identifier.ariespublicationu3102795xPUB4716en_AU
local.identifier.citationvolume21en_AU
local.identifier.doi10.1039/c8cp06656fen_AU
local.identifier.thomsonIDWOS:000474136100036
local.identifier.uidSubmittedByu3102795en_AU
local.publisher.urlhttp://pubs.rsc.org/en/Journals/JournalIssues/CPen_AU
local.type.statusPublished Versionen_AU

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