HAL Id: cea-02341520
https://hal-cea.archives-ouvertes.fr/cea-02341520
Submitted on 31 Oct 2019HAL is a multi-disciplinary open access archive for the deposit and dissemination of sci-entific research documents, whether they are pub-lished or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers.
L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.
Experimental and theoretical investigations of
spectroscopie properties of azobenzene derivatives
Paul Datin, David Carriere, Christophe Fajolles, Jean-Pierre Dognon
To cite this version:
Paul Datin, David Carriere, Christophe Fajolles, Jean-Pierre Dognon. Experimental and theoreti-cal investigations of spectroscopie properties of azobenzene derivatives. WATOC 2017, Aug 2017, München, Germany. �cea-02341520�
Experimental and theoretical investigations of spectroscopie properties of azobenzene derivatives
Paul Datin!, David Carrière!, Christophe Fajolles!, Jean-Pierre Dognon!
! NIMBE, CEA, CNRS, Université Paris-Saclay, CEA/Saclay, 91190 Gif-sur-Yvette, France
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 deriva-tives (e.g. Figure 1) and analyze the nature of the experimentally observed excitations .
Hh 10+ ,
-.
.
; --....
/
,
r i.\\'"ilw:leng.1h (nm)
