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• W2093350906 abstract "We simulated the photoisomerization dynamics of an azobenzenophane with a semiclassical surface hopping approach and a semiempirical reparametrized quantum mechanics/molecular mechanics Hamiltonian. Only one of the two azobenzene chromophores in the molecule is taken into account quantum mechanically: the other one is treated by molecular mechanics. Both n→π* and π→π* excitations are considered. Our results show that the photoisomerization reaction mainly involves the rotation around the NN double bond. The excited state relaxation features are in qualitative agreement with experimental time-resolved fluorescence results." @default.
• W2093350906 created "2016-06-24" @default.
• W2093350906 creator A5002897076 @default.
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• W2093350906 date "2005-11-01" @default.
• W2093350906 modified "2023-09-23" @default.
• W2093350906 title "Are azobenzenophanes rotation-restricted?" @default.
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• W2093350906 doi "https://doi.org/10.1063/1.2098628" @default.
• W2093350906 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16375538" @default.
• W2093350906 hasPublicationYear "2005" @default.
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