Chemical Physics Letters, Vol.473, No.1-3, 167-170, 2009
Transient spectroscopy of UV excited flavone: Triplet-triplet absorption and comparison with theory
We reinvestigated the stationary singlet absorption spectrum of flavone and its transient triplet spectrum at excitation wavelengths of 266 and 355 nm in cyclohexane as solvent. The S-0-S-n spectra obtained by Density Functional/Multi Reference Configuration Interaction (DFT/MRCI) calculations agree well with experiment. The calculated intense T-1-T-n transitions qualitatively reproduce the experimental band maxima observed at similar to 330, 365 and 600 nm in cyclohexane. (C) 2009 Elsevier B.V. All rights reserved.