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Experimental and theoretical investigations of spectroscopie properties of azobenzene derivatives

Paul Datin 1 David Carriere 1 Christophe Fajolles 1 Jean-Pierre Dognon 2
1 LIONS - Laboratoire Interdisciplinaire sur l'Organisation Nanométrique et Supramoléculaire
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
2 LSDRM - Laboratoire Structure et Dynamique par Résonance Magnétique (LCF)
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
Abstract : A series of azobenzenes was studied using ab initio and DFT methods to determine the sub-stituent effects on the ground and electronically excited states. Azobenzene molecule is known to undergo a photoisomerization fWm trans to cis conformation upon irradiation by light. The aim of the presentation is twofold.-firstly, we analyze different methods of calculations of electronic excitations of azobenzene molecule by comparing the results with experimental data. Secondly, we present the results of calculations of the UV-Visible spectra of azobenzene derivatives (e.g. Figure 1) and analyze the nature of the experimentally observed excitations .
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https://hal-cea.archives-ouvertes.fr/cea-02341520
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Submitted on : Thursday, October 31, 2019 - 2:12:53 PM
Last modification on : Friday, July 17, 2020 - 5:24:04 PM
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  • HAL Id : cea-02341520, version 1

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Paul Datin, David Carriere, Christophe Fajolles, Jean-Pierre Dognon. Experimental and theoretical investigations of spectroscopie properties of azobenzene derivatives. WATOC 2017, Aug 2017, München, Germany. ⟨cea-02341520⟩

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