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Original Articles

C4O4^m^-(m=0, 1, 2, 3, 4)的从头算研究: 1. 平衡几何和相对 稳定性

周立新;黄尊行;章永凡;李俊Qian;田安民   

  1. 福州大学化学系结构化学国家重点实验室;四川大学化学系.成都(610064)
  • 发布日期:1999-01-15

Ab initio study of C4O4^m^-(m=0, 1, 2, 3, 4): 1. Equilibrium geometry and relative stability

Zhou Lixin;Huang Zunxing;Zhang Yongfan;LI JUNQia;Tian Anmin   

  1. Sichuan Univ, Dept Chem.Chengdu(610064)
  • Published:1999-01-15

We have used an initio self-consistent field (SCF) molecular orbital approach to investigate the equilibrium geometry and relative stability of the C4O4^m^-(m=0, 1, 2, 3, 4). We find that the series of anions studied go through the change from non-aromatic structure to aromatic structure and then to anti-aromatic structure again with the relative stability order: C4O4^-^.>C4O4^2^->C4O4>C4O4^3^-^. >C4O4^4^-.

Key words: AB INITIO CALCULATION, STABILITY, AROMATIC COMPOUNDS, STRUCTURAL CHEMISTRY

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