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随着生物固氮研究的进展,许多金属酶的活性中心微环境的研究已经达到原子水平。人工合成固氮酶Fe-Mo辅基模拟物也是一个相当活跃的领域。最近,Fe-Mo辅基的研究得到在Mo原子上含有氧配位的信息。我校化学系固氮组合成出铁钼之比为一比二的模型化合物。在Mo原子上含有单键的氧原子和含有二个双键氧原子的原子簇。我们已经对一系列的Fe—Mo—S模型化合物的电子结构作过CNDO的研究。因此,进一步研究含氧配位的Fe—Mo—S原子簇的电子结构,对于我们深入了解固氮酶辅基的结构和性能的关系有着重要意义。
With the development of biological nitrogen fixation, many metalloenzyme activity center microenvironment research has reached the atomic level. Synthetic nitrogenase enzyme Fe-Mo prosthetic mimetics is also a very active area. Recently, the study of Fe-Mo prosthetic groups has been reported to contain oxygen coordination on the Mo atom. Our chemistry department nitrogen fixation combination of iron and molybdenum into a ratio of two model compounds. An oxygen atom containing a single bond on the Mo atom and an atom cluster containing two double bonded oxygen atoms. We have already done a CNDO study on the electronic structure of a series of Fe-Mo-S model compounds. Therefore, further study of the electronic structure of the oxygen-coordinated Fe-Mo-S clusters is of great importance for us to understand the relationship between structure and properties of nitrogen-fixing enzyme.