Mostrar el registro sencillo del ítem
dc.contributor.author
Freixas Lemus, Victor Manuel
dc.contributor.author
Oldani, Andres Nicolas
dc.contributor.author
Tretiak, Sergei
dc.contributor.author
Fernández Alberti, Sebastián
dc.date.available
2024-06-06T12:18:05Z
dc.date.issued
2023-11
dc.identifier.citation
Freixas Lemus, Victor Manuel; Oldani, Andres Nicolas; Tretiak, Sergei; Fernández Alberti, Sebastián; Twisting Aromaticity and Photoinduced Dynamics in Hexapole Helicenes; American Chemical Society; Journal of Physical Chemistry Letters; 14; 45; 11-2023; 10145-10150
dc.identifier.issn
1948-7185
dc.identifier.uri
http://hdl.handle.net/11336/237291
dc.description.abstract
Curved aromatic molecules are attractive electronic materials, where an additional internal strain uniquely modifies their structure, aromaticity, dynamics, and optical properties. Helicenes are examples of such twisted conjugated systems. Herein, we analyze the photoinduced dynamics in different stereoisomers of a hexapole helicene by using nonadiabatic excited-state molecular dynamics simulations. We explore how changes in symmetry and structural distortion modulate the intramolecular energy redistribution. We find that distinct helical assembly leads to different rigid distorted structures that in turn impact the nonradiative energy relaxation and ultimately formation of the self-trapped exciton. Subsequently, the value of the twisting angles relative to the central triphenylene core structure controls the global molecular aromaticity and electronic localization during the internal conversion process. Our work sheds light on how the future synthesis of novel curved aromatic compounds can be directed to attain specific desired electronic properties through the modulation of their twisted aromaticity.
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
Exited states
dc.subject
exciton self trapping
dc.subject
twisting angles
dc.subject
non radiative relaxation
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Twisting Aromaticity and Photoinduced Dynamics in Hexapole Helicenes
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-06-06T11:54:13Z
dc.journal.volume
14
dc.journal.number
45
dc.journal.pagination
10145-10150
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Freixas Lemus, Victor Manuel. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. University of California; Estados Unidos
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: Tretiak, Sergei. Los Alamos National High Magnetic Field 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.3c02628
Archivos asociados