The B(1u) and B(2u) vibrational modes causing a D(6h) to D(3h) transition in benzene and in [18]- and [30]annulenes

Kazunari Yoshizawa, Masamitsu Tachibana, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

8 引用 (Scopus)

抄録

Alteration of long and short carbon-carbon bonds in large cyclic poleyenes are investigated from the point of view of vibrational analyses. [6(2n+1)]Annulenes, where n is 0, 2, ···, are cyclic polyenes that can have planar bond-delocalized D(6h) or bond-localized D(3h) structures without severe nonbonded interactions. The B(1u) and B(2u) modes of vibration that potentially cause a D(6h) to D(3h) transition in benzene, [18]annulene are specifically discussed. The delocalized D(6h) structure is stable in benzene and [18]annulene, but not in [30]annulene. The D(6h) structure of [30]annulene has an imaginary B(2u) mode of 416i cm-1 that has relevance to the so-called Kekule B(2u) mode of benzene. The D(6h) structure of [30]annulene is confirmed to be a transition state that leads to the equivalent D(3h) global minimum in both the forward and reverse directions.

元の言語英語
ページ(範囲)697-700
ページ数4
ジャーナルBulletin of the Chemical Society of Japan
72
発行部数4
DOI
出版物ステータス出版済み - 4 1999
外部発表Yes

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Benzene
Carbon
Polyenes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

これを引用

The B(1u) and B(2u) vibrational modes causing a D(6h) to D(3h) transition in benzene and in [18]- and [30]annulenes. / Yoshizawa, Kazunari; Tachibana, Masamitsu; Yamabe, Tokio.

:: Bulletin of the Chemical Society of Japan, 巻 72, 番号 4, 04.1999, p. 697-700.

研究成果: ジャーナルへの寄稿記事

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