Effects of Conjugation in Length and Dimension on Spectroscopic Properties of Fluorene-Based Chromophores from Experiment and Theory (Postprint)

Abstract

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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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2006
Accession Number
ADA473816

Entities

People

  • Jonathan E. Slagle
  • Joy E. Rogers
  • Kiet A Nguyen
  • Loon-Seng Tan
  • Paul A. Fleitz
  • Paul N Day
  • Ramamurthi Kannan
  • Ruth Patchter

Organizations

  • Universal Energy Systems

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Absorption
  • Absorption Spectra
  • Agreements
  • Air Force
  • Air Force Research Laboratories
  • Chemistry
  • Chromophores
  • Coefficients
  • Density Functional Theory
  • Electron Transitions
  • Energy Bands
  • Excitation
  • Extinction
  • Fluorenes
  • Governments
  • Hydroxides
  • Spectra

Fields of Study

  • Physics

Readers

  • Chemistry (specifically Chemical Fluorescence)
  • Quantum Chemistry
  • Spectroscopy.