Literature DB >> 16375538

Are azobenzenophanes rotation-restricted?

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


  2 in total

1.  Correlation between substituent constants and hyperpolarizabilities for di-substituted trans-azobenzenes.

Authors:  Tsung-Yi Lin; Ajay Chaudhari; Shyi-Long Lee
Journal:  J Mol Model       Date:  2012-09-07       Impact factor: 1.810

2.  Surface Hopping Dynamics with the Frenkel Exciton Model in a Semiempirical Framework.

Authors:  Eduarda Sangiogo Gil; Giovanni Granucci; Maurizio Persico
Journal:  J Chem Theory Comput       Date:  2021-11-29       Impact factor: 6.006

  2 in total

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