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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

© Chemical Communications, 2013, vol. 49, núm. 53, p. 5966-5968

Royal Society of Chemistry (RSC)

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
ISSN: 1359-7345 (versió paper)
1364-548X (versió electrònica)
Accés al document: http://hdl.handle.net/10256/11477
Llenguatge: eng
Editor: Royal Society of Chemistry (RSC)
Col·lecció: MICINN/PN 2012-2014/CTQ2011-26573
MEC/2008/UNGI08-4E-003
AGAUR/2009-2014/2009 SGR-528
Reproducció digital del document publicat a: http://dx.doi.org/10.1039/c3cc41730a
Articles publicats (D-Q)
És part de: © Chemical Communications, 2013, vol. 49, núm. 53, p. 5966-5968
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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