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A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene

A conical intersection seam is behind the restriction of intramolecular rotation mechanism for aggregation induced emission in diphenyl dibenzofulvene (DPDBF). In solution, the seam is accessed through rotation around the exocyclic fulvene bond, leading to radiationless decay to the ground state. In the solid, the seam cannot be accessed because the torsion is blocked, and DPDBF becomes emissive

We thank Denis Jacquemin (Universite de Nantes, France) for advice on the TD-DFT calculations. This work was funded by the Spanish Ministerio de Ciencia e Innovacion (MICINN) (CTQ2011-26573 and UNGI08-4E-003 from FEDER (European Fund for Regional Development)), and the Catalan Agencia de Gestio d’Ajuts Universitaris i de Recerca (SGR0528) and Direccio General de la Recerca (Xarxa de Referencia en Quimica Teorica i Computacional de Catalunya). Q. Li acknowledges a Juan de la Cierva fellowship of the MICINN

info:eu-repo/grantAgreement/MICINN//CTQ2011-26573/ES/MODELIZACION QUIMICO CUANTICA DE FOTOQUIMICA Y TRANSFERENCIA ELECTRONICA: SISTEMAS GRANDES, EFECTOS COLECTIVOS Y CONTROL OPTICO/

Royal Society of Chemistry (RSC)

Director: Ministerio de Ciencia e Innovación (Espanya)
Ministerio de Educación y Ciencia (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca
Autor: Li, Quansong
Blancafort San José, Lluís
Data: 2013
Resum: A conical intersection seam is behind the restriction of intramolecular rotation mechanism for aggregation induced emission in diphenyl dibenzofulvene (DPDBF). In solution, the seam is accessed through rotation around the exocyclic fulvene bond, leading to radiationless decay to the ground state. In the solid, the seam cannot be accessed because the torsion is blocked, and DPDBF becomes emissive
We thank Denis Jacquemin (Universite de Nantes, France) for advice on the TD-DFT calculations. This work was funded by the Spanish Ministerio de Ciencia e Innovacion (MICINN) (CTQ2011-26573 and UNGI08-4E-003 from FEDER (European Fund for Regional Development)), and the Catalan Agencia de Gestio d’Ajuts Universitaris i de Recerca (SGR0528) and Direccio General de la Recerca (Xarxa de Referencia en Quimica Teorica i Computacional de Catalunya). Q. Li acknowledges a Juan de la Cierva fellowship of the MICINN
Format: application/pdf
Accés al document: http://hdl.handle.net/10256/11477
Llenguatge: eng
Editor: Royal Society of Chemistry (RSC)
Col·lecció: info:eu-repo/semantics/altIdentifier/doi/10.1039/c3cc41730a
info:eu-repo/semantics/altIdentifier/issn/1359-7345
info:eu-repo/semantics/altIdentifier/eissn/1364-548X
info:eu-repo/grantAgreement/MEC//UNGI08-4E-003/ES/Clúster de PCs para cálculo intensivo en química cuántica/
AGAUR/2009-2014/2009 SGR-528
És part de: info:eu-repo/grantAgreement/MICINN//CTQ2011-26573/ES/MODELIZACION QUIMICO CUANTICA DE FOTOQUIMICA Y TRANSFERENCIA ELECTRONICA: SISTEMAS GRANDES, EFECTOS COLECTIVOS Y CONTROL OPTICO/
Drets: Tots els drets reservats
Matèria: Rotació molecular
Molecular rotation
Dinàmica molecular
Molecular dynamics
Hidrocarburs -- Rotació molecular
Hydrocarbons -- Molecular rotation
Títol: A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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