A series of one-photon absorption spectra for fluorene-based donor-pi-acceptor molecules is presented and spectroscopically assigned, based upon the results obtained from time-dependent density functional theory. The computed excitation energies were generally shown to be in good agreement with experiment, particularly when compared to results from measurements carried out in a nonpolar solvent, which were available for some molecules. The computed oscillator strengths may resolve discordant experimental values in some cases, for example, for AF-380, AF-270, and AF-295. However, a quantitative comparison between computed and observed oscillator strengths is complicated by band overlapping. Thus, the computed extinction coefficients obtained by summing over the Gaussian bands are useful in such cases.
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Nguyen et al. (2006) studied this question.
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