Effect of the π Bridge and Acceptor on Intramolecular Charge Transfer in Push-Pull Cationic Chromophores: An Ultrafast Spectroscopic and TD-DFT Computational Study

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Benedetta CarlottiAnna Spalletti

Abstract

Three (donor-π-acceptor)(+) systems with a methyl pyridinium or quinolinium as the electron-deficient group, a dimethyl amino as the electron-donor group, and an ethylene or butadiene group as the spacer have been investigated in a joint spectroscopic and TD-DFT computational study. A negative solvatochromism has been revealed in the absorption spectra, which implies a solution color change, and interpreted by considering the variation in the permanent dipole moment modulus and orientation upon photoexcitation. The fluorescence efficiency decreases upon increasing solvent polarity, in agreement with the excited-state optimized geometries (planar in low-polarity media and twisted in high-polarity media). Femtosecond transient absorption has revealed the occurrence of a fast photoinduced intramolecular charge transfer (ICT) and the molecular factors that determine an efficient ICT. Considering the crucial role of the ICT in tuning the nonlinear optical (NLO) properties, these compounds can be considered promising NLO materials.

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Citations

Oct 30, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Benedetta CarlottiFausto Elisei
Nov 27, 2015·Physical Chemistry Chemical Physics : PCCP·G CacioppaA Spalletti
Mar 17, 2016·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·A CesarettiF Elisei
Sep 15, 2015·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Harsha AgnihotriSriram Kanvah
Aug 17, 2016·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Willy G SantosDaniel R Cardoso
Nov 18, 2016·Physical Chemistry Chemical Physics : PCCP·Izabella CzerwinskaPhilippe Dugourd
May 17, 2017·Journal of the American Chemical Society·Willy G SantosMalcolm D E Forbes
Jan 13, 2018·Journal of Computational Chemistry·Federica MaschiettoIlaria Ciofini
Apr 28, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Carmela BonaccorsoCosimo Gianluca Fortuna
Jan 24, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Barbara PatriziMario Siciliani de Cumis
Mar 10, 2020·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Valentina BottiFausto Elisei
Feb 6, 2017·Physical Chemistry Chemical Physics : PCCP·A CesarettiA Spalletti
Jun 4, 2020·Chemistry : a European Journal·Andrey BelyaevIgor O Koshevoy
Dec 29, 2020·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Cesar A GuarinJosé Luis Hernández-Pozos
May 29, 2020·The Journal of Physical Chemistry Letters·Shreetama KarmakarJyotishman Dasgupta
Oct 6, 2017·The Journal of Physical Chemistry. B·Luis Gutiérrez-ArzaluzJorge Peon

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