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

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

研究成果: Article査読

1 被引用数 (Scopus)

抄録

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).

本文言語English
ページ(範囲)789-796
ページ数8
ジャーナルJournal of Physical Organic Chemistry
21
9
DOI
出版ステータスPublished - 2008 9
外部発表はい

ASJC Scopus subject areas

  • 物理化学および理論化学
  • 有機化学

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