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: ジャーナルへの寄稿記事

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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.

元の言語英語
ページ(範囲)483-488
ページ数6
ジャーナルChemical Physics Letters
202
発行部数6
DOI
出版物ステータス出版済み - 2 5 1993
外部発表Yes

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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