CJCU

Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (7): 996.

• Articles • Previous Articles     Next Articles

Structural Information of Nitrogenase Active-Center Clusters Deduced from EHMO Study

LIU Ai-Min, ZHOU Tai-Jin, WAN Hui-Lin, TSAI Khi-Rui   

  1. Department of Chemistry, Xiamen University, Xiamen, 361005
  • Received:1993-04-05 Revised:1993-06-03 Online:1993-07-24 Published:1993-07-24

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Abstract: Structural models for the nitrogenase FeMo-cofactor based upon the crystallographic analysis of the nitrogenase MoFe-protein were studied by means of the improved method of EHMOcalculations, where the interest was focused on the unknown ligand Yof the Ree's model.The results gained from cases of Y=S, N,O, C, Hand H…Hsuggested that the ligand Ywas very like O (model I0 and model X).Aprobable hydrogenation mechanism (model L) was eventually proposed and discussed in the present paper.

Key words: Nitrogenase, Activity center, Model compounds, EHMO Quantum chemistry approach

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