On the geometries and UV/Vis spectra of substituted trans-azobenzenes

We have evaluated the structural parameters and the electronic absorption spectra of three disubstituted azobenzene derivatives: 4,4′-Cl, 4,4′-NO 2, and 4,4′-NMe 2. These calculations were performed in both gas-phase and ethanol, and large basis set effects have been unravelled at the second-order M...

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Bibliographic Details
Published in:Chemical physics letters 2007-02, Vol.435 (4), p.257-262
Main Authors: Briquet, Ludovic, Vercauteren, Daniel P., André, Jean-Marie, Perpète, Eric A., Jacquemin, Denis
Format: Article
Language:English
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Summary:We have evaluated the structural parameters and the electronic absorption spectra of three disubstituted azobenzene derivatives: 4,4′-Cl, 4,4′-NO 2, and 4,4′-NMe 2. 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. 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′-NO 2, and 4,4′-NMe 2. 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.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2006.12.065