Effects of Conjugation in Length and Dimension on Spectroscopic Properties of Fluorene-Based Chromophores from Experiment and Theory (Preprint)
AIR FORCE RESEARCH LAB WRIGHT-PATTERSON AFB OH SURVIVABILITY AND SENSOR MATERIALS DIV/HARDENED MATERIALS
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A series of one-photon OPA absorption spectra for fluorine-based donor pi acceptor molecules is presented and spectroscopically assigned, based upon the results obtained from time-dependent density functional theory TDDFT. 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.
- Organic Chemistry
- Atomic and Molecular Physics and Spectroscopy