Excess polarizabilities upon the first dipole-allowed excitation of some conjugated oligomers

J. F. Ye, H. Chen, R. Note, H. Mizuseki, Y. Kawazoe

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1 Citation (Scopus)

Abstract

This paper presents theoretical predictions for the excess polarizabilities upon excitation from the ground state to the first dipole-allowed excited state (11Bu of some conjugated oligomers. The excess polarizability was obtained by simulating the Stark shift, which was predicted by the time-dependent density functional theory (TDDFT) with the hybrid Becke-3 Lee-Yang-Parr (B3LYP) potential. The Stark shift in solution was simulated by employing the non-equilibrium integral equation formalism polarizable continuum model (IEFPCM). All the model molecules considered in this study were fully optimized by the Hartree-Fock (HF) method and the density functional theory (DFT) with the B3LYP potential, respectively. For diphenylpolyenes, the excess polarizabilities displayed by the DFT/B3LYP-optimized geometries are more reasonable than those displayed by the HF-optimized geometries when compared with the experimental results. However, this feature is not clearly demonstrated by our results in the cases of oligo(phenylenevinylene)s (OPVs).

Original languageEnglish
Pages (from-to)789-796
Number of pages8
JournalJournal of Physical Organic Chemistry
Volume21
Issue number9
DOIs
Publication statusPublished - 2008 Sep
Externally publishedYes

Keywords

  • Diphenylpolyenes
  • Oligo(phenylenevinylene)s
  • The Stark shift
  • The excess polarizability

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry

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