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本文在测定了五个新颖双核钼(Ⅴ)簇合物的晶体结构(QH)_4[Mo_2O_4(NCS)_6](1),H(PyH)_3·[Mo_2O_4(C_2O_4)_2(H_2O)_2]_2·2H_2O(2),(QH)_3[Mo_2O_4(C_4H_3OCOO)(NCS)_4](3),(QH)_3[Mo_2O_4·(CH_3OH)(NCS)_5](4)和(PyH)_4[Mo_2O_3(SO_4)(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,最后用简正坐标分析法,研究了含氧桥双核钼(Ⅴ)化合物簇胳单元[Mo_2O_4]~(2+)和[Mo_2O_3SO_4]~(2+)的振动结构及其红外谱带归属。
In this paper, the crystal structure (QH) _4 [Mo_2O_4 (NCS) _6] (1), H (PyH) _3 [Mo_2O_4 (C_2O_4) _2 (H_2O) _2] (2), (QH) 3 [Mo_2O_4 (C_4H_3OCOO) (NCS) _4] (3), (QH) _3 [Mo_2O_4 · (CH_3OH) (NCS) _5] and (PyH) _4 [Mo_2O_3 (SO_4) (NCS) _6] (5) and the reported structure data of this type of compounds in the literature, the structural characteristics of the binuclear molybdenum (Ⅴ) cluster containing oxygen bridge are summarized and the SCC-EHMO The electronic structure and clustering mechanism of the compounds were studied. The vibration of cluster Mo units [Mo 2 O 4] 2+ and [Mo 2 O 3 SO 4] 2+ containing binuclear molybdenum (Ⅴ) Structure and its infrared band belong.