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dc.contributor.author
Soler, Miguel A.
dc.contributor.author
Roitberg, Adrián E.
dc.contributor.author
Nelson, Tammie
dc.contributor.author
Tretiak, Sergei
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dc.contributor.author
Fernández Alberti, Sebastián
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dc.date.available
2023-02-27T14:05:06Z
dc.date.issued
2012-10
dc.identifier.citation
Soler, Miguel A.; Roitberg, Adrián E.; Nelson, Tammie; Tretiak, Sergei; Fernández Alberti, Sebastián; Analysis of State-Specific Vibrations Coupled to the Unidirectional Energy Transfer in Conjugated Dendrimers; American Chemical Society; Journal of Physical Chemistry A; 116; 40; 10-2012; 9802-9810
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/188950
dc.description.abstract
The nonadiabatic excited-state molecular dynamics (NA-ESMD) method and excited-state instantaneous normal modes (ES-INMs) analyses have been applied to describe the state-specific vibrations that participate in the unidirectional energy transfer between the coupled chromophores in a branched dendrimeric molecule. Our molecule is composed of two-, three-, and four-ring linear poly(phenyleneethynylene) (PPE) units linked through meta-substitutions. After an initial laser excitation, an ultrafast sequential S3 → S 2 → S1 electronic energy transfer from the shortest to longest segment takes place. During each Sn → Sn-1 (n = 3, 2) transition, ES-INM(Sn) and ES-INM(Sn-1) analyses have been performed on Sn and Sn-1 states, respectively. Our results reveal a unique vibrational mode localized on the Sn state that significantly matches with the corresponding nonadiabatic coupling vector dn,(n-1). This mode also corresponds to the highest frequency ES-INM(Sn) and it is seen mainly during the electronic transitions. Furthermore, its absence as a unique ES-INM(S n-1) reveals that state-specific vibrations play the main role in the efficiency of the unidirectional Sn → Sn-1 electronic and vibrational energy funneling in light-harvesting dendrimers.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
dendrímeros
dc.subject
dinámica
dc.subject
molecular
dc.subject
vibracional
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Analysis of State-Specific Vibrations Coupled to the Unidirectional Energy Transfer in Conjugated Dendrimers
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-02-26T15:30:56Z
dc.journal.volume
116
dc.journal.number
40
dc.journal.pagination
9802-9810
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Washington
dc.description.fil
Fil: Soler, Miguel A.. Universidad Nacional de Quilmes; Argentina
dc.description.fil
Fil: Roitberg, Adrián E.. University of Florida; Estados Unidos
dc.description.fil
Fil: Nelson, Tammie. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
dc.description.fil
Fil: Tretiak, Sergei. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
dc.description.fil
Fil: Fernández Alberti, Sebastián. Universidad Nacional de Quilmes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.journal.title
Journal of Physical Chemistry A
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp301293e
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp301293e
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