QM/MM surface-hopping dynamics of a bridged azobenzene derivative.
Ethylene-bridged azobenzene (diazocine) has been shown to have superior photochemical properties. So far, however, experimental and theoretical quantum yields did not match, not even qualitatively. Here, a large-scale QM/MM surface-hopping study of this molecule is presented. For both photo-isomerization directions, surprisingly prominent solvent effects are found and analyzed by detailed comparisons against gas phase dynamics and experimental data. By taking explicit n-hexane solvent into account, the quantum yields change markedly and approach the experimental values, where the same solvent was used.
Institut für Physikalische Chemie, Christian-Albrechts-Universität, Kiel, Germany. carstensen@pctc.uni-kiel.de
Niss Ole
NO
Carstensen
D001391:Azo Compounds / Q000737:chemistry*; D005030:Ethylenes / Q000737:chemistry; D015394:Molecular Structure; D011789:Quantum Theory; D013499:Surface Properties; D013816:Thermodynamics
D001391:Azo Compounds; D005030:Ethylenes; C036216:ethylene; C009850:azobenzene