Document Detail

Are azobenzenophanes rotation-restricted?
MedLine Citation:
PMID:  16375538     Owner:  NLM     Status:  PubMed-not-MEDLINE    
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.
Cosimo Ciminelli; Giovanni Granucci; Maurizio Persico
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  123     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2005 Nov 
Date Detail:
Created Date:  2005-12-26     Completed Date:  2007-07-27     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  174317     Citation Subset:  -    
Dipartimento di Chimica e Chimica Industriale, via Risorgimento 35, 56126 Pisa, Italy.
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