Time-dependent density functional calculations of the Q-like bands of phenylene-linked free-base and zinc porphyrin dimers

Yoichi Yamaguchi, Yasunori Yokomichi, Shiyoshi Yokoyama, Shinro Mashiko

研究成果: ジャーナルへの寄稿学術誌査読

14 被引用数 (Scopus)

抄録

Time-dependent density functional theory (TDDFT) calculations have been performed on the excitation energies and oscillator strengths of the Q-like bands of three structural isomers of phenylene-linked free-base (FBP) and zinc (ZnP) porphyrin dimers. The TDDFT calculated results on the low-lying excited states of the reference monomers, FBP and ZnP, are in excellent agreement with previously calculated and experimental results. It is found that the 1,3- and 1,4-phenylene-linked dimers have monomerlike Q bands that are slightly red-shifted compared to the monomers and new Q' bands comprised of the cross-linked excitations from the FBP (ZnP) ring to the ZnP (FBP) ring at considerably lower energies than the monomer Q bands. For the 1,2-phenylene-linked dimer, the direct π-π interaction between porphyrin rings caused by the van der Waals repulsion between them provides strong mixing of the Q' bands with the Q bands, which causes its minimum excitation energy to be red-shifted by 0.05 eV compared to the other isomers. The oscillator strengths of the Q' bands are also unexpectedly found to be as strong as those of the Q bands in the dimers.

本文言語英語
ページ(範囲)338-347
ページ数10
ジャーナルInternational Journal of Quantum Chemistry
84
3
DOI
出版ステータス出版済み - 8月 15 2001
外部発表はい

!!!All Science Journal Classification (ASJC) codes

  • 原子分子物理学および光学
  • 凝縮系物理学
  • 物理化学および理論化学

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