Acta Chimica Sinica ›› 1987, Vol. 45 ›› Issue (1): 107-109. Previous Articles    

Original Articles

Fe2S2Cl4^2^-电子结构的从头计算

江元生;李晓天;张明瑜;于微舟   

  1. 吉林大学理论化学研究所
  • 发布日期:1987-01-15

Ab initio calculations on Fe2S2Cl4^2^-

JIANG YUANSHENG;LI XIAOTIAN;ZHANG MINGYU;YU WEIZHOU   

  • Published:1987-01-15

Ab initio calcns. on Fe2S2Cl42- were carried out. This kind of 2Fe cluster has been the subject of extensive investigations because of electron-transport and catalytic functions of Fe-S proteins. Previous EH and SCF-SW-Xa calcns. showed that: (1) the highest occupied orbitals are mainly Fe 3d; and (2) the bridged S atoms are much more important than terminal ligands for binding, which are doubted by the recent SCF-SW-Xa-VB solution The present calcns. confirm that the occupied 3d orbitals are not frontiers but are located below the S and Cl lone-pair levels. The atomic populations indicate that Fe atoms behave as donors for 4s electrons rather than acceptors of 3d electrons. Moreover, both the S and Cl atoms are p-acceptors with a negligibly small difference.

Key words: IRON COMPLEX, NITROGENASE, ELECTRON TRANSFER, CHEMICAL BONDS, CLUSTER COMPOUND, ELECTRONIC STRUCTURE, AB INITIO CALCULATION, REDUCTION REACTION, MOLECULAR ORBITAL THEORY, SULFIDE COMPLEX

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