Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory†
Abstract
Using a time-dependent density functional theory approach and taking into account bulk
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* Corresponding authors
a Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, 56100 Pisa, Italy
b Dipartimento di Chimica e Chimica Industriale, via Risorgimento 35, 56126 Pisa, Italy
c Unité de Chimie-Physique Théorique et Structurale, Facultés Universitaires Notre-Dame de la Paix, Rue de Bruxelles, 61 5000 Namur, Belgium
d
Laboratoire d’Electrochimie, Chimies des Interfaces et Modélisation pour l’Energie, UMR CNRS 7575 ENSCP Chimie ParisTech 11, rue P. et M. Curie F-75231 Paris Cedex 05, France
E-mail:
carlo-adamo@enscp.fr
Using a time-dependent density functional theory approach and taking into account bulk
C. A. Guido, B. Mennucci, D. Jacquemin and C. Adamo, Phys. Chem. Chem. Phys., 2010, 12, 8016 DOI: 10.1039/B927489H
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