<i>cis</i> → <i>trans</i> photoisomerisation of azobenzene: a fresh theoretical look
Isabella C. D. Merritt, Denis Jacquemin, Morgane Vacher
Abstract
The cis → trans photo-isomerisation of azobenzene, after excitation to the nπ* and ππ* states, is revisited theoretically using non-adiabatic dynamics simulations in order to reproduce and rationalize the experimentally measured quantum yields.
Topics & Concepts
AzobenzeneIsomerizationAdiabatic processExcitationQuantumPhotochemistryChemistryComputational chemistryMaterials sciencePhysicsChemical physicsMolecular physicsQuantum mechanicsMoleculeOrganic chemistryCatalysisPhotochromic and Fluorescence ChemistryPhotoreceptor and optogenetics researchSpectroscopy and Quantum Chemical Studies