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Issue 36, 2013
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QM/MM surface-hopping dynamics of a bridged azobenzene derivative

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Abstract

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.

Graphical abstract: QM/MM surface-hopping dynamics of a bridged azobenzene derivative

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Supplementary files

Article information


Submitted
08 Feb 2013
Accepted
05 Jul 2013
First published
08 Jul 2013

Phys. Chem. Chem. Phys., 2013,15, 15017-15026
Article type
Paper

QM/MM surface-hopping dynamics of a bridged azobenzene derivative

N. O. Carstensen, Phys. Chem. Chem. Phys., 2013, 15, 15017
DOI: 10.1039/C3CP50606A

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