Possible D6h structures in neutral and negatively-charged cyclic polyenes

Kazunari Yoshizawa, Takashi Kato, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

1 引用 (Scopus)

抄録

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.

元の言語英語
ページ(範囲)2397-2398
ページ数2
ジャーナルSynthetic Metals
86
発行部数1-3
出版物ステータス出版済み - 2 28 1997
外部発表Yes

Fingerprint

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

これを引用

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

:: Synthetic Metals, 巻 86, 番号 1-3, 28.02.1997, p. 2397-2398.

研究成果: ジャーナルへの寄稿記事

Yoshizawa, K, Kato, T & Yamabe, T 1997, 'Possible D6h structures in neutral and negatively-charged cyclic polyenes', Synthetic Metals, 巻. 86, 番号 1-3, pp. 2397-2398.
Yoshizawa, Kazunari ; Kato, Takashi ; Yamabe, Tokio. / Possible D6h structures in neutral and negatively-charged cyclic polyenes. :: Synthetic Metals. 1997 ; 巻 86, 番号 1-3. pp. 2397-2398.
@article{8f3c758a95e84bfb9a56860c02702594,
title = "Possible D6h structures in neutral and negatively-charged cyclic polyenes",
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.",
author = "Kazunari Yoshizawa and Takashi Kato and Tokio Yamabe",
year = "1997",
month = "2",
day = "28",
language = "English",
volume = "86",
pages = "2397--2398",
journal = "Synthetic Metals",
issn = "0379-6779",
publisher = "Elsevier BV",
number = "1-3",

}

TY - JOUR

T1 - Possible D6h structures in neutral and negatively-charged cyclic polyenes

AU - Yoshizawa, Kazunari

AU - Kato, Takashi

AU - Yamabe, Tokio

PY - 1997/2/28

Y1 - 1997/2/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0039506488&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0039506488&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0039506488

VL - 86

SP - 2397

EP - 2398

JO - Synthetic Metals

JF - Synthetic Metals

SN - 0379-6779

IS - 1-3

ER -