Published in

American Chemical Society, Journal of Chemical Theory and Computation, 4(5), p. 866-872, 2009

DOI: 10.1021/ct800523j

Links

Tools

Export citation

Search in Google Scholar

Optical Absorptions of New Blue-Light Emitting Oligoquinolines Bearing Pyrenyl and Triphenyl Endgroups Investigated with Time-Dependent Density Functional Theory

Journal article published in 2009 by Jianmin Tao, Sergei Tretiak ORCID
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Orange circle
Postprint: archiving restricted
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

The optical absorption spectra of a family of four n-type conjugated oligomers, oligoquinolines, which can be commercially used to develop high-performance light-emitting diodes for their many desirable properties, have been recently calculated from time-depedent density functional theory (TDDFT) within the adiabatic approximation for the dynamical exchange-correlation potential. In this work, we investigate the optical absorption of two new family members of the blue-light emitting oligoquinolines bearing pyrenyl and triphenyl endgroups in gas phase and chloroform (CHCl3) solution employing the adiabatic TDDFT. The ionization potentials and electron affinities of these two oligoquinoline molecules are also calculated with the ground-state DFT, from which the adiabatic dynamical exchange-correlation potential is constructed. We show that the calculated optical absorptions are in good agreement with experiments. The ionization potentials obtained with the DFT methods agree well with the experimental estimates, while the electron affinities are significantly underestimated in comparison with experiments. A natural transition orbital analysis for selected excited states with the largest oscillator strengths shows that the electronic charge is slightly redistributed in the process of electronic excitations.