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

文献情報

出版日 2013-07-08

DOI 10.1039/C3CP50606A

インパクトファクター 3.676

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.