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Molecular Engineering

, Volume 1, Issue 4, pp 295–303 | Cite as

Electronic structure and molecular design of simplified polyimide systems

  • Keizo Nakajima
  • Kazuyoshi Tanaka
  • Tokio Yamabe
Article
  • 45 Downloads

Abstract

The electronic structures of newly designed polyimide systems (ethenetetracarboxylic 1,2:1′,2′-dianhydride-diaminoethyne (PI-A) and ethenetetracarboxylic 1,1′:2,2′-dianhydride-diaminoethyne(PI-B)) are studied in detail with respect to their optimized geometries on the basis of the one-dimensional tight-binding self-consistent field crystal-orbital method. The computational results have revealed that PI-B shows intriguing properties such as a very small band gap and a wide bandwidth near the frontier level, compared with PI-A and other polyimides. Since PI-B would be a promising candidate for a new electric conducting material, a reaction diagram for this polymer is also proposed.

Key words

Polyimide systems electric conduction electronic structure 

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Copyright information

© Kluwer Academic Publishers 1992

Authors and Affiliations

  • Keizo Nakajima
    • 1
    • 2
  • Kazuyoshi Tanaka
    • 1
    • 2
  • Tokio Yamabe
    • 1
    • 2
  1. 1.Department of Hydrocarbon Chemistry and Division of Molecular Engineering, Faculty of EngineeringKyoto UniversityKyotoJapan
  2. 2.Institute for Fundamental ChemistryKyotoJapan

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