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

CIRO ACHILLE GUIDO, BENEDETTA MENNUCCI, D. JACQUEMIN, C. ADAMO

Risultato della ricerca: Contributo su rivistaArticolo in rivistapeer review

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.
Lingua originaleInglese
pagine (da-a)8016-8023
Numero di pagine8
RivistaPhysical Chemistry Chemical Physics
Volume12
DOI
Stato di pubblicazionePubblicato - 2010

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