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化学学报
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化学学报 ›› 1988, Vol. 46 ›› Issue (5): 439-444. 上一篇    下一篇

研究论文

三核钼簇合物H[H2O]3[Mo3O(OAc)I3Cl6]的合成分子结构及红外光谱归属的研究

林墀昌;陈功   

  1. 福州大学化学系
  • 发布日期:1988-05-15

Synthesis, molecular structure investigation and IR spectra assignment of trinuclear molybdenum cluster H[H2O]3[Mo3O(OAc)3Cl6]

LIN CHICHANG;CHEN GONG   

  • Published:1988-05-15

本文报道MoCl3.3H2O与乙酸作用生成三核钼簇合物H[H2O]3[Mo3O(OAc)3Cl6]的反应, 并用X射线单晶结构分析方法测定了簇合物的晶体结构, 结晶学参数. 结构分析结果表明该化合物阴离子为单氧帽等边三角形三核钼簇合阴离子, Mo-Mo平均距离2.569埃.对簇骼单元[Mo3O(μ-Cl)3Cl3]^2^+进行简正坐标分析. 从理论上对振动光谱谱带进行了归属. 10条IR谱带的观测和计算频率的平均偏差为1.15%. 本文讨论了特征谱带(包括金属键)的归属和力常数的合理性.

关键词: 红外分光光度法, 水, 氯化物, 晶体结构, 分子结构, 乙酰氧基, 钼络合物, 乙酸, 簇状化合物, 过渡金属络合物

The preparation of H[H2O]3[Mo3O(OAc)Cl6] from MoCl3.3H2O and HOAc is reported. Its crystal structure was determine by x-ray single crystal structure anal.: a 17.468(4), b 9.948(2), c 13.035(2) ? b 148.83(2)? Z = 2, space group Pc, R = 0.057. The anion is a O-monocapped equilateral triangle of Mo atoms, average distance of Mo-Mo is 2.569 ? The assignment of vibrational spectra was carried out using normal coordinate anal. of [Mo3O(m-Cl)3Cl3]2+. The average error between observed and calculated frequencies of 10 IR bands is 1.15%. The assignment of main bands (including metal bond) and force constants is discussed.

Key words: INFRARED SPECTROPHOTOMETRY, WATER, CHLORIDE, CRYSTAL STRUCTURE, MOLECULAR STRUCTURE, ACETOXY GROUP, MOLYBDENUM COMPLEX, ACETIC ACID, CLUSTER COMPOUND, TRANSITION METAL COMPLEX

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