Mostrar el registro sencillo del ítem
dc.contributor.author
Ondarse Alvarez, Dianelys
dc.contributor.author
Nelson, Tammie
dc.contributor.author
Lupton, John M.
dc.contributor.author
Tretiak, Sergei
dc.contributor.author
Fernández Alberti, Sebastián
dc.date.available
2019-12-23T14:56:44Z
dc.date.issued
2018-12
dc.identifier.citation
Ondarse Alvarez, Dianelys; Nelson, Tammie; Lupton, John M.; Tretiak, Sergei; Fernández Alberti, Sebastián; Let Digons be Bygones: The Fate of Excitons in Curved π-Systems; American Chemical Society; Journal of Physical Chemistry Letters; 9; 24; 12-2018; 7123-7129
dc.identifier.issn
1948-7185
dc.identifier.uri
http://hdl.handle.net/11336/92734
dc.description.abstract
We explore the diverse origins of unpolarized absorption and emission of molecular polygons consisting of π-conjugated oligomer chains held in a bent geometry by strain controlled at the vertex units. For this purpose, we make use of atomistic nonadiabatic excited-state molecular dynamics simulations of a bichromophore molecular polygon (digon) with bent chromophore chains. Both structural and photoexcited dynamics were found to affect polarization features. Bending strain induces exciton localization on individual chromophore units of the conjugated chains. The latter display different transition dipole moment orientations, a feature not present in the linear oligomer counterparts. In addition, bending makes exciton localization very sensitive to molecular distortions induced by thermal fluctuations. The excited-state dynamics reveals an ultrafast intramolecular energy redistribution that spreads the exciton equally among spatially separated chromophore fragments within the molecular system. As a result, digons become virtually unpolarized absorbers and emitters, in agreement with recent experimental studies on the single-molecule level.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
NAESMD
dc.subject
MOLECULAR DYNAMICS
dc.subject
MOLECULAR POLYGONS
dc.subject
SURFACE HOPPING
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Let Digons be Bygones: The Fate of Excitons in Curved π-Systems
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-10-11T13:48:59Z
dc.journal.volume
9
dc.journal.number
24
dc.journal.pagination
7123-7129
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Ondarse Alvarez, Dianelys.
dc.description.fil
Fil: Nelson, Tammie.
dc.description.fil
Fil: Lupton, John M..
dc.description.fil
Fil: Tretiak, Sergei.
dc.description.fil
Fil: Fernandez-Alberti, Sebastian.
dc.journal.title
Journal of Physical Chemistry Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpclett.8b03160
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpclett.8b03160
Archivos asociados