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dc.contributor.author
Freixas Lemus, Victor Manuel
dc.contributor.author
Tretiak, Sergei
dc.contributor.author
Fernández Alberti, Sebastián
dc.date.available
2024-01-10T13:43:04Z
dc.date.issued
2022-09
dc.identifier.citation
Freixas Lemus, Victor Manuel; Tretiak, Sergei; Fernández Alberti, Sebastián; Infinitene: Computational Insights from Nonadiabatic Excited State Dynamics; American Chemical Society; Journal of Physical Chemistry Letters; 13; 36; 9-2022; 8495-8501
dc.identifier.issn
1948-7185
dc.identifier.uri
http://hdl.handle.net/11336/223195
dc.description.abstract
Progress in organic synthesis opens exploration of a rich diversity of molecules with interesting new structural topologies. This is the case of a recently synthesized helically twisted figure-eight molecule coined infinitene. The molecule belongs to a numerous family of looped polyarenes, where the degree of π-conjugation is controlled by high strain energies and steric hindrances. A particular balance of these ingredients leads to unusual optoelectronic properties potentially suitable for a range of applications in nanoelectronics and photonics. Due to its recent discovery, the photophysical properties of infinitene remain unexplored. In this Letter, atomistic nonadiabatic excited state molecular dynamics modeling unveils unique features of intramolecular electronic and vibrational energy relaxation and redistribution that take place after molecular photoexcitation. Our results detail relationships between optical and electronic properties providing useful knowledge for future molecular designs related to infinitene.
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
cyclic conjugated molecules
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electronic relaxation
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internal conversion
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Infinitene: Computational Insights from Nonadiabatic Excited State Dynamics
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-01-10T12:08:44Z
dc.journal.volume
13
dc.journal.number
36
dc.journal.pagination
8495-8501
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Freixas Lemus, Victor Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina
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 Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpclett.2c02296
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