Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 110, Issue 26, Pages 8144-8150Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp061260r
Keywords
-
Ask authors/readers for more resources
The UV absorption spectra of more than 80 substituted coumarins and chromones have been investigated with the PCM-TD-DFT theoretical scheme using three hybrid functionals (O3LYP, B3LYP, and PBE0) and taking into account methanol or ethanol solvation effects. For most of the studied derivatives, there are at least two allowed excited states presenting a strong oscillator strength in the UV region. The first allowed excitation is associated to a HOMO-LUMO transition whereas the second corresponds to a transition from the HOMO-1 to the LUMO. Both involve a charge transfer from the benzenic cycle to the pyranone moiety. Statistically treating the PBE0 results allows a prediction of the lambda(max) with small standard deviations: in methanol, 6 nm (0.07 eV) for the first excitation (lambda((1))(max)) and 5 nm (0.08 eV) for the second one (lambda((2))(max)), whereas in ethanol 6 nm (0.08 eV) for lambda((1))(max) and 6 nm (0.13 eV) for lambda((2))(max).
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available