Accession Number:

ADA475103

Title:

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

Descriptive Note:

Journal article

Corporate Author:

AIR FORCE RESEARCH LAB WRIGHT-PATTERSON AFB OH SURVIVABILITY AND SENSOR MATERIALS DIV/HARDENED MATERIALS

Report Date:

2006-07-01

Pagination or Media Count:

38.0

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.

Subject Categories:

  • Organic Chemistry
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE