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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

Royal Society of Chemistry (RSC)

Manager: Ministerio de Ciencia e Innovación (Espanya)
Ministerio de Educación y Ciencia (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca
Author: Li, Quansong
Blancafort San José, Lluís
Abstract: 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
Document access: http://hdl.handle.net/2072/296732
Language: eng
Publisher: Royal Society of Chemistry (RSC)
Rights: Tots els drets reservats
Subject: Rotació molecular
Molecular rotation
Dinàmica molecular
Molecular dynamics
Hidrocarburs -- Rotació molecular
Hydrocarbons -- Molecular rotation
Title: A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene
Type: info:eu-repo/semantics/article
Repository: Recercat

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