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