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化学学报
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化学学报 ›› 1989, Vol. 47 ›› Issue (8): 738-743. 上一篇    下一篇

研究论文

若干含氧桥双核钼(V)原子簇化合物的研究

余秀芬;杨融生;李俊   

  1. 福州大学结构化学研究实验室
  • 发布日期:1989-08-15

Structural studies on some cluster compounds of dimeric oxomolybdates containing oxo bridges

YU XIUFEN;YANG RONGSHENG;LI JUN   

  • Published:1989-08-15

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645

被引次数

1

本文在测定了五个新颖双核钼(V)簇合物的晶体结构(QH)4[Mo2O4(NCS)6](1),H(PyH)3.[Mo2O4(C2O4)2(H2O)2]2.2H2O(2), (QH)3[Mo2O4(C4H3OCOO)(NCS)4](3),(QH)3[Mo2O4.(CH2OH)(NCS)5](4)和(PyH)4[Mo2O3(SO4)(NCS)6](5)以及文献报道该类型化合物结构数据的基础上, 综述了含氧桥双核钼(V)簇合物的结构特征, 并应用SCC-EHMO方法探讨了该类型化合物的电子结构和成簇机理, 最后用简征坐标分析法, 研究了含氧桥双核钼(V)化合物簇胳单元[Mo2O4]^2^+和[Mo2O3SO4]^2^+的振动结构及其红外谱带归属。

关键词: 计算机应用, 量子化学, 固氮酶, 钼络合物, 化学键, 氧杂环化合物, 簇状化合物, 振动分析, 双核络合物, 桥环化合物

On the basis of 5 crystal and mol. structures of novel dimeric di-m-oxo, di-m-oxo-m-carboxylato and m-oxo-m-SO4 bridged oxomolybdates (V) (QH)4[Mo2O4(NCS)6], H(PyH)3[Mo2O4(C2O4)2(H2O)2]2.2H2O, (QH)3[Mo2O4(C4H3OCOO)(NCS)4], (PyH)3.[Mo2O4(CH3OH(NCS)5] and (PyH)4[Mo2O3SO4(NCSw)6] determine by authors and the data reported in literature, the structural characteristic of oxodimolybdates containing oxo bridges are summarized. The electronic structure and forming mechanism for dimeric cluster was studied by SCC-EHMO method. A normal coordinate anal. on Mo2O42+ and Mo2O3SO42+ core were carried out and the IR spectra were assigned.

Key words: COMPUTER APPLICATIONS, QUANTUM CHEMISTRY, NITROGENASE, MOLYBDENUM COMPLEX, CHEMICAL BONDS, OXYGEN HETEROCYCLICS, CLUSTER COMPOUND, FLUTTER ANALYSIS, DINUCLEAR COMPLEX, BRIDGE COMPOUNDS

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