Chem. J. Chinese Universities ›› 1991, Vol. 12 ›› Issue (5): 681.

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A Quantum Chemical Investigation of Activity Order of Coordination Catalysis of Transition Metals (Ⅱ)--Activation of Dinitrogen

Zheng Yuan-qing   

  1. Department of Chemistry, Fujian Teachers University, Fuzhou, 350007
  • Received:1989-03-30 Online:1991-05-24 Published:1991-05-24

Abstract: The catalytic activities of transition metals for the activation of N2were studies by quantum chemical method, combining HMO with EHMO and CNDO. The results obtained are in agreement with experimetal data, and indicate that side-on coordination of N2on transition metals is better than that of end-on and was proved by experimental facts indirectly.

Key words: Coordination catalysis, Activity of nitrogen fixation, Quantum chemical calculation

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