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dc.contributor.author
Rodríguez Hernández, Beatriz  
dc.contributor.author
Ondarse Alvarez, Dianelys  
dc.contributor.author
Oldani, Andres Nicolas  
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Martinez Mesa, Aliezer  
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Uranga Pina, Llinersy  
dc.contributor.author
Tretiak, Sergei  
dc.contributor.author
Fernández Alberti, Sebastián  
dc.date.available
2020-11-04T13:41:53Z  
dc.date.issued
2018-06  
dc.identifier.citation
Rodríguez Hernández, Beatriz; Ondarse Alvarez, Dianelys; Oldani, Andres Nicolas; Martinez Mesa, Aliezer; Uranga Pina, Llinersy; et al.; Modification of Optical Properties and Excited-State Dynamics by Linearizing Cyclic Paraphenylene Chromophores; American Chemical Society; Journal of Physical Chemistry C; 122; 29; 6-2018; 16639-16648  
dc.identifier.issn
1932-7447  
dc.identifier.uri
http://hdl.handle.net/11336/117583  
dc.description.abstract
Cyclic and bent conjugated molecular systems have tunable optical, structural, and dynamical features that differentiate them from their linear counterparts. Examples of such systems are [n]cycloparaphenylenes (CPPs), which consist of nanorings composed of n para-linked benzene units. Circular geometry and tunability of π-orbital overlaps and bending strains enrich them with unique physicochemical and electronic properties compared to those of the corresponding linear oligoparaphenylenes. Herein, we explore the changes of these properties on alkyl-tethered-p-heptaphenylenes by modifying the methylene tether lengths from 1 to 19 carbons, leading to a gradual linearization of the conjugated backbone conformation. For this purpose, the photoinduced internal conversion processes of different alkyl-tethered-p-heptaphenylenes are simulated using nonadiabatic excited-state molecular dynamics. We found that the greater the strain introduced on the conjugated system, the slower the electronic and vibrational energy relaxation process. All bent p-heptaphenylenes exhibit similar patterns of intramolecular energy redistribution that finally spatially localize the exciton on phenylene units in the middle of the conjugated chain. This behavior is opposite to the random exciton localization previously reported for [n]CPPs. Moreover, the nonadiabatic S2 → S1 electronic transition activates specific collective asymmetric vibrational excitations that promote periodic oscillatory evolution of the excitonic wave function before an excessive energy dissipates into the bath degrees of freedom.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Chemical Society  
dc.rights
info:eu-repo/semantics/restrictedAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
nanorings  
dc.subject
nonadiabatic dynamics  
dc.subject
exited states  
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica  
dc.subject.classification
Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Modification of Optical Properties and Excited-State Dynamics by Linearizing Cyclic Paraphenylene Chromophores  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2020-11-02T17:06:41Z  
dc.journal.volume
122  
dc.journal.number
29  
dc.journal.pagination
16639-16648  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Washington  
dc.description.fil
Fil: Rodríguez Hernández, Beatriz. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.description.fil
Fil: Ondarse Alvarez, Dianelys. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.description.fil
Fil: Oldani, Andres Nicolas. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.description.fil
Fil: Martinez Mesa, Aliezer. Universidad de la Habana. Facultad de Física; Cuba. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.description.fil
Fil: Uranga Pina, Llinersy. Universidad de la Habana. Facultad de Física; Cuba  
dc.description.fil
Fil: Tretiak, Sergei. Los Alamos National Laboratory; Estados Unidos  
dc.description.fil
Fil: Fernández Alberti, Sebastián. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.journal.title
Journal of Physical Chemistry C  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/acs.jpcc.8b05582  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1021/acs.jpcc.8b05582