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 -> pi* and pi -> pi* 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.
|Autori:||C. CIMINELLI; GRANUCCI G; M. PERSICO|
|Titolo:||Are azobenzenophanes rotation-restricted?|
|Anno del prodotto:||2005|
|Digital Object Identifier (DOI):||10.1063/1.2098628|
|Appare nelle tipologie:||1.1 Articolo in rivista|