Issue 28, 2010
From the journal:

Physical Chemistry Chemical Physics

Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory†

Ciro A. Guido,a   Benedetta Mennucci,b   Denis Jacqueminc  and  Carlo Adamo*d  

* 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

Abstract

Using a time-dependent density functional theory approach and taking into account bulk solvent effects, we investigate the absorption and fluorescence spectra of Nile Red. In particular, we have assessed both the planar and twisted intramolecular charge transfer mechanism by using a panel of exchange correlation functionals including both global and range-separated hybrids, refined solvent models and the simulation of vibronic couplings. It turned out that the appropriate choice of the functional is of prime importance to obtain, not only quantitatively accurate values, but also qualitatively correct evolution of the spectral features with respect to the dihedral angles of the amino group. At the light of this study, the interpretation of the experimental data is critically re-examined and compared to typical dual-fluorescent molecules.

Graphical abstract: Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory

About
Cited by
Related
Download options Please wait...

Supplementary files

Article information

DOI
https://doi.org/10.1039/B927489H
Article type
Paper
Submitted
05 Jan 2010
Accepted
18 Mar 2010
First published
03 Jun 2010

Phys. Chem. Chem. Phys., 2010,12, 8016-8023

Permissions

Request permissions

Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory

C. A. Guido, B. Mennucci, D. Jacquemin and C. Adamo, Phys. Chem. Chem. Phys., 2010, 12, 8016 DOI: 10.1039/B927489H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements