物理化学学报 >> 1994, Vol. 10 >> Issue (03): 230-234.doi: 10.3866/PKU.WHXB19940308

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Co(II) Schiff碱载氧载氮性能研究

李崇嘉, 张文涛, 郭国霖, 谢有畅   

  1. 北京大学物理化学研究所，北京 100871
  • 收稿日期:1992-08-12 修回日期:1993-02-05 发布日期:1994-03-15
  • 通讯作者: 郭国霖

A Study on the Co(II) Schiff Base Complex with Carrying O2 and N2 Properties

Li Chong-Jia, Zhang Wen-Tao, Guo Guo-Lin, Xie You-Chang   

  1. Institute of Physical Chemistry, Peking University, Beijing 100871
  • Received:1992-08-12 Revised:1993-02-05 Published:1994-03-15
  • Contact: Guo Guo-Lin

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摘要：

运用INDO－UHF计算方法研究了CO(Ⅱ) Schiff碱的载氧特性，结果表明，Co(Ⅱ)与O_2的作用是通过σ键组合，并具有较明显的反铁磁性耦合作用, 论证了作为第五轴向配体在可逆载氧过程中的必要性，对比研究了Co－N_2的相互作用. 计算表明，CO(Ⅱ)的Schiff碱络合物可能作为氧氮分离的活性物质，从而具有一定的、潜在的工业应用价值.

关键词: 钴(II)希弗碱络合物, 载氧载氮络合物, INDO-UHF方法

Abstract:

The character of Co(Ⅱ) Schiff base complex carrying O_2 was studied by INDO-UHF method. The results showed that the interaction between Co(Ⅱ) and O_2 was completed through σ bond, and the antiferro magnetic coupling was obvious. The ne cessity of fifth axial ligand in the reversible process of O_2 carring was discussed. The interaction between Co(Ⅱ) and N_2 was also studied in comparasion with Co-O_2. The cal culation showed that Co(Ⅱ) Schiff base have potential value for industrial application.

Key words: Co(II) Schiff base complex, INDO-UHF program, Carrying O2 property