Excited state proton transfer in 3,6-bis(4,5-dihydroxyoxazo-2-yl)benzene-1,2-diol

Enchev V; Markova N; Stoyanova M; Petrov P; Rogozherov M; Kuchukova N; Timtcheva I; Monev V; Angelova S; Spassova M

Chemical Physics Letters, Vol.563, 43-49, 2013

DOI10.1016/j.cplett.2013.01.057 Export Citation

Excited state proton transfer in 3,6-bis(4,5-dihydroxyoxazo-2-yl)benzene-1,2-diol

Enchev V, Markova N, Stoyanova M, Petrov P, Rogozherov M, Kuchukova N, Timtcheva I, Monev V, Angelova S, Spassova M

A theoretical and experimental study on the absorption and fluorescence properties of a newly synthesized compound 3,6-bis(4,5-dihydroxyoxazo-2-yl)benzene-1,2-diol in ethanol is reported. Evidence suggesting intramolecular proton transfer in the excited singlet state is presented. All possible tautomeric forms are studied by means of TDDFT B3LYP/6-31G(d,p) in both the ground and the first excited singlet state. On the basis of the results obtained excited state double proton transfer in the title compound is proposed. (C) 2013 Elsevier B. V. All rights reserved.