化学学报 ›› 1987, Vol. 45 ›› Issue (1): 107-109. 上一篇    

研究论文

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

从头计算了FeS2Cl4二价负离子,证实了Fe3d为主的分子轨道不处于前沿地位,而是属于S和Cl孤对能级原子布居数表明铁原子是4s电子的强给予体,3d电子的弱接受体,但是硫和氯原子都是P电子接受体.

关键词: 铁络合物, 固氮酶, 电子传递, 化学键, 簇状化合物, 电子结构, 从头计算法, 还原反应, 分子轨道理论, 硫络合物

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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