Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers
dc.contributor.author
dc.date.accessioned
2019-03-21T12:31:29Z
dc.date.available
2021-04-07T08:03:01Z
dc.date.issued
2019-02-18
dc.identifier.issn
0947-6539
dc.identifier.uri
dc.description.abstract
Porphyrin-fullerene dyads are promising candidates for organic photovoltaic devices. Electron transfer (ET) properties of the molecular devices depend significantly on the mutual position of the donor and acceptor. Recently, a new type of molecular isomerism (akamptisomerism) has been discovered. In the present study, we explore how photoinduced ET can be modulated by passing from one akamptisomer to another. To this aim, four akamptisomers of quinoxalinoporphyrin-[60]fullerene complex are selected for the computational study. The most striking finding is that, depending on the isomer, the porphyrin unit in the dyad can act as either electron donor or electron acceptor. Thus, the stereoisomeric diversity allows one to change the direction of ET between the porphyrin and fullerene moieties. To understand the effect of akamptisomerism on the photoinduced ET processes a detailed analysis of initial and final states involved in the ET is performed. The computed rate for charge separation is estimated to be in the region of 1-10 ns-1. The formation of a long-living quinoxalinoporphyrin anion-radical species is predicted.
dc.format.extent
9 p.
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Wiley
dc.relation.isformatof
Versió postprint del document publicat a: https://doi.org/10.1002/chem.201804999
dc.relation.ispartof
© Chemistry-A European Journal, 2019, vol. 25, núm. 10, p. 2577-2585
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Articles publicats (D-Q)
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Tots els drets reservats
dc.source
Stasyuk, Antony J. Stasyuk, Olga A. Solà i Puig, Miquel Voityuk, Alexander A. 2019 Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers Chemistry-A European Journal 25 10 2577 2585
dc.subject
dc.title
Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
2020-02-18T00:00:00Z
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2020-02-18
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
029538
dc.type.peerreviewed
peer-reviewed
dc.identifier.eissn
1521-3765