Quartet states of non-kekulé molecules 1,3,5-trimethylenebenzene and 1,3,5-triaminobenzene trication

Kazunari Yoshizawa, Masashi Hatanaka, Akihiro Ito, Kazuyoshi Tanaka, Tokio Yamabe

研究成果: Contribution to journalArticle査読

31 被引用数 (Scopus)

抄録

The electronic structures of non-Kekulé isoelectronic molecules 1,3,5-trimethylenebenzene (TMB) and 1,3,5-triaminobenzene trication (TAB3+ are discussed by means of the ab initio molecular orbital (MO) method in the unrestricted Hartree-Fock scheme. In TMB the quartet state with planar D3h geometry is predicted to lie 26 kcal/mol below the lowest doublet state with a planar C2v geometry in which one of the methylene groups has a longer CC bridge bond connecting the phenyl ring. Moreover, in TAB3+ the quartet state with planar D3h geometry also lies 17 kcal/mol below the lowest doublet state with an orthogonal geometry where one of the amino groups is twisted out of the molecular plane. These quartet ground states result from the nearly threefold-degenerate orbitals consisting of the nonbonding MOs.

本文言語英語
ページ(範囲)483-488
ページ数6
ジャーナルChemical Physics Letters
202
6
DOI
出版ステータス出版済み - 2 5 1993
外部発表はい

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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