Abstract

To arbitrate between previous conflicting theoretical and experimental results, a quantum-mechanical investigation of the ground-state geometry and UV spectrum of trans-azobenzene has been performed by using the Møller–Plesset approach and time-dependent density functional theory. It turns out that gas-phase trans-azobenzene is consistently predicted to be planar by the most accurate approaches. In solvent, the energy difference between planar and twisted trans-azobenzene is also negligible, although the twisted form tends to be favoured by a polar surrounding medium. These predictions are supported by comparisons between measured and predicted excitation energies.

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