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dc.contributor.author
Alfonso Hernandez, Laura
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dc.contributor.author
Nelson, Tammie
dc.contributor.author
Gelin, Maxim F.
dc.contributor.author
Lupton, John M.
dc.contributor.author
Tretiak, Sergei
dc.contributor.author
Fernández Alberti, Sebastián
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dc.date.available
2018-04-03T22:40:51Z
dc.date.issued
2016-12
dc.identifier.citation
Alfonso Hernandez, Laura; Nelson, Tammie; Gelin, Maxim F.; Lupton, John M.; Tretiak, Sergei; et al.; Interference of Interchromophoric Energy-Transfer Pathways in π-Conjugated Macrocycles; American Chemical Society; Journal of Physical Chemistry Letters; 7; 23; 12-2016; 4936-4944
dc.identifier.issn
1948-7185
dc.identifier.uri
http://hdl.handle.net/11336/40632
dc.description.abstract
The interchromophoric energy-transfer pathways between weakly coupled units in a π-conjugated phenylene-ethynylene macrocycle and its half-ring analogue have been investigated using the nonadiabatic excited-state molecular dynamics approach. To track the flow of electronic transition density between macrocycle units, we formulate a transition density flux analysis adapted from the statistical minimum flow method previously developed to investigate vibrational energy flow. Following photoexcitation, transition density is primarily delocalized on two chromophore units and the system undergoes ultrafast energy transfer, creating a localized excited state on a single unit. In the macrocycle, distinct chromophore units donate transition density to a single acceptor unit but do not interchange transition density among each other. We find that energy transfer in the macrocycle is slower than in the corresponding half ring because of the presence of multiple interfering energy-transfer pathways. Simulation results are validated by modeling the fluorescence anisotropy decay.
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
Non-Adiabatic Molecular Dynamics
dc.subject
Excited States
dc.subject.classification
Otras Ciencias Químicas
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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
Interference of Interchromophoric Energy-Transfer Pathways in π-Conjugated Macrocycles
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-04-03T18:24:32Z
dc.journal.volume
7
dc.journal.number
23
dc.journal.pagination
4936-4944
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Alfonso Hernandez, Laura. Universidad Nacional de Quilmes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Nelson, Tammie. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
dc.description.fil
Fil: Gelin, Maxim F.. Technische Universitat Munchen; Alemania
dc.description.fil
Fil: Lupton, John M.. Universitat Regensburg; Alemania
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 Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.6b02236
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpclett.6b02236
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