| Literature DB >> 16375538 |
Cosimo Ciminelli1, Giovanni Granucci, Maurizio Persico.
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-->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.Entities:
Year: 2005 PMID: 16375538 DOI: 10.1063/1.2098628
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488