Possible D6h structures in neutral and negatively-charged cyclic polyenes

Kazunari Yoshizawa, Takashi Kato, Tokio Yamabe

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The geometrical and electronic structures of large cyclic polyenes, annulenes, and their tetraanions are studied using the MNDOC method coupled with a conventional perturbation treatment. It is clarified that in neutral [18]annulene the D6h structure is 6.4 kcal/mol more favorable, but in neutral [30]annulene the D6h structure is less stable by 4.6 kcal/mol. Moreover, in neutral [42], [54], and [66]annulenes the D3h structures are clearly more stable than the corresponding D6h ones, and in the tetraanion of [18]annulene the D6h structure is more favorable.

Original languageEnglish
Pages (from-to)2397-2398
Number of pages2
JournalSynthetic Metals
Volume86
Issue number1-3
Publication statusPublished - Feb 28 1997
Externally publishedYes

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Polyenes
Electronic structure
electronic structure
perturbation

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

Possible D6h structures in neutral and negatively-charged cyclic polyenes. / Yoshizawa, Kazunari; Kato, Takashi; Yamabe, Tokio.

In: Synthetic Metals, Vol. 86, No. 1-3, 28.02.1997, p. 2397-2398.

Research output: Contribution to journalArticle

Yoshizawa, Kazunari ; Kato, Takashi ; Yamabe, Tokio. / Possible D6h structures in neutral and negatively-charged cyclic polyenes. In: Synthetic Metals. 1997 ; Vol. 86, No. 1-3. pp. 2397-2398.
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