Theoretical and experimental determination of the absorption and emission spectra of a prototypical indolenine-based squaraine dye

Physical Chemistry Chemical Physics : PCCP
Raffaele BorrelliClaudia Barolo

Abstract

The spectroscopy of a prototypical indolenine-based squaraine dye is analysed theoretically using state-of-the-art methodologies for the simulation of spectral lineshapes, and experimentally using optical absorption and emission spectroscopies. Density functional theory and its time-dependent extension are used to determine the stability of several conformers, to compute their excitation energies, equilibrium geometries and vibrational frequencies, both in the ground and in their first excited singlet state. Finally the generating function approach is used to simulate the vibronic lineshape of the low energy valence ππ* excitation and emission spectra. Solvent effects are also computed and discussed by using the polarizable continuum model. The developed model correctly reproduces the main spectral features of the squaraine, and allows us to identify the vibrational motions that mainly contribute to the observed lineshape.

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Citations

Aug 11, 2015·Physical Chemistry Chemical Physics : PCCP·Juan José Gutierrez-SevillanoJuan A Anta
Jun 23, 2015·Organic Letters·Nadia BarberoGuido Viscardi
Jun 24, 2016·Chemistry : a European Journal·Vito MalteseRené A J Janssen
May 9, 2014·Biophysical Journal·Marc JendrnyJürgen Köhler
Dec 22, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Heinz Mustroph, Andrew Towns
Nov 16, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Ivana MilettoEnrica Gianotti
May 11, 2018·Physical Chemistry Chemical Physics : PCCP·Marcin Andrzejak, Piotr Petelenz

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