Effects of Conjugation in Length and Dimension on Spectroscopic Properties of Fluorene-Based Chromophores from Experiment and Theory (Preprint)
Abstract
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 01, 2006
- Accession Number
- ADA475103
Entities
People
- Jonathan E. Slagle
- Joy E. Rogers
- Kiet A Nguyen
- Loon-seng Tao
- Paul A. Fleitz
- Paul N Day
- Ramamurthi Kannan
- Ruth Pachter
Organizations
- Air Force Research Laboratory