Abstract
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 language | English |
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Pages (from-to) | 257-262 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 435 |
DOIs | |
Publication status | Published - 2007 |
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High Performance Computing Technology Platform
Champagne, B. (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform