On the Geometries and UV/Vis Spectra of Substituted Trans-Azobenzenes

Ludovic Briquet, Daniel Vercauteren, Jean-Marie André, Eric Perpète, Denis Jacquemin

Research output: Contribution to journalArticlepeer-review


Using wavefunction and density-based ab initio approaches, we have evaluated the structural parameters and the electronic absorption spectra of three para disubstituted trans azobenzene derivatives: 4,4′-Cl, 4,4′-NO2, and 4,4′-NMe2. These calculations were performed in both gas-phase and ethanol, and large basis set effects have been unravelled at the second-order Møller–Plesset level. All three derivatives are found to present a planar azobenzene core.
Original languageEnglish
Pages (from-to)257-262
Number of pages6
JournalChemical Physics Letters
Publication statusPublished - 2007


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