Small band-gap polymers involving tricyclic nonclassical thiophene as a building block

Masamitsu Tachibana, Shoji Tanaka, Yoshiro Yamashita, Kazunari Yoshizawa

研究成果: Contribution to journalArticle査読

45 被引用数 (Scopus)

抄録

The band electronic structures of one-dimensional polymers composed of thiophene, pyrrole, and tricyclic nonclassical thiophenes ([1,2,5]thiadiazolo[3,4-b]thieno[3,4-e]pyrazine and dithieno[3,4-b:3′,4′-e]pyrazine) are calculated and analyzed at the extended Hückel level of theory, with the development of highly conducting polymers in mind. The tricyclic nonclassical thiophenes that can impose quinoid-type characters to the resulting polymers are effective building blocks for the preparation of small band-gap polymers. Calculated band gaps are discussed in view of the frontier crystal orbitals and the bond length alternation of the polymers. The homopolymer of [1,2,5]thiadiazolo[3,4-b]thieno[3,4-e]pyrazine that is predicted to have a small band gap of 0.1 eV is a good candidate for an intrinsic conducting polymer without dopants.

本文言語英語
ページ(範囲)3549-3556
ページ数8
ジャーナルJournal of Physical Chemistry B
106
14
DOI
出版ステータス出版済み - 4 11 2002

All Science Journal Classification (ASJC) codes

  • 物理化学および理論化学
  • 表面、皮膜および薄膜
  • 材料化学

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