Solvent reorganization triggers photo-induced solvated electron generation in phenol
dc.contributor.author | Sandler, Isolde | |
dc.contributor.author | Nogueira, Juan | |
dc.contributor.author | Gonzalez, Leticia | |
dc.date.accessioned | 2020-07-27T01:54:56Z | |
dc.date.available | 2020-07-27T01:54:56Z | |
dc.date.issued | 2019 | |
dc.date.updated | 2020-04-19T08:28:34Z | |
dc.description.abstract | The 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.mimetype | application/pdf | en_AU |
dc.identifier.issn | 1463-9076 | en_AU |
dc.identifier.uri | http://hdl.handle.net/1885/206624 | |
dc.language.iso | en_AU | en_AU |
dc.provenance | Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. | en_AU |
dc.publisher | Royal Society of Chemistry | en_AU |
dc.rights | © the Owner Societies 2019 | en_AU |
dc.rights.license | Creative Commons Attribution 3.0 Unported Licence | en_AU |
dc.rights.uri | https://creativecommons.org/licenses/by/3.0/ | en_AU |
dc.source | Physical Chemistry Chemical Physics | en_AU |
dc.title | Solvent reorganization triggers photo-induced solvated electron generation in phenol | en_AU |
dc.type | Journal article | en_AU |
dcterms.accessRights | Open Access | en_AU |
local.bibliographicCitation.issue | 26 | en_AU |
local.bibliographicCitation.lastpage | 14269 | en_AU |
local.bibliographicCitation.startpage | 14261 | en_AU |
local.contributor.affiliation | Sandler, Isolde, University of Vienna | en_AU |
local.contributor.affiliation | Nogueira, Juan, College of Science, ANU | en_AU |
local.contributor.affiliation | Gonzalez, Leticia, University of Vienna | en_AU |
local.contributor.authoremail | u1058787@anu.edu.au | en_AU |
local.contributor.authoruid | Nogueira, Juan, u1058787 | en_AU |
local.description.notes | Imported from ARIES | |
local.identifier.absfor | 060110 - Receptors and Membrane Biology | en_AU |
local.identifier.absfor | 060112 - Structural Biology (incl. Macromolecular Modelling) | en_AU |
local.identifier.absfor | 029901 - Biological Physics | en_AU |
local.identifier.absseo | 970106 - Expanding Knowledge in the Biological Sciences | en_AU |
local.identifier.absseo | 920111 - Nervous System and Disorders | en_AU |
local.identifier.absseo | 970111 - Expanding Knowledge in the Medical and Health Sciences | en_AU |
local.identifier.ariespublication | u3102795xPUB4716 | en_AU |
local.identifier.citationvolume | 21 | en_AU |
local.identifier.doi | 10.1039/c8cp06656f | en_AU |
local.identifier.thomsonID | WOS:000474136100036 | |
local.identifier.uidSubmittedBy | u3102795 | en_AU |
local.publisher.url | http://pubs.rsc.org/en/Journals/JournalIssues/CP | en_AU |
local.type.status | Published Version | en_AU |
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