| 404579-79-9

• CAS: 404579-79-9
• 化学式: C₃₂H₃₄IMoO₄P₃S₂
• 分子量: 862.517
• InChiKey: WBOGHXBBMNNAKF-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
  None
• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  克菌磷 、 MoI2(CO)3(MeCN)2 、 1,2-双(二苯基膦)乙烷 以 二氯甲烷 为溶剂， 以81%的产率得到
  参考文献：
  名称：

  Heptacoordinate dithiophosphate W(II) and Mo(II) complexes of diphosphines and iodide

  摘要：

  New complexes [MI(CO)(2)(dppe){S2P(OEt)(2)}] (M = W, 1a; M = Mo, 1b), [MI(CO)(2)(dppm) {S2P(OEt)(2))] (M = W, 2a; M = Mo, 2b) and [W(CO)(dppe){S2P(OEt)(2)}(2)][O(2)dppe] (3a), were synthesised from [MI2(CO)(3)(NCMe)(2)] (M = Mo, W), after treatment with ammonium diethyldithiophosphate and phosphine under different conditions. The structure of the tungsten complexes was determined by single crystal X-ray diffraction. During the synthesis of 3a, oxidation of the phosphine took place and a molecule of oxidised phosphine occupies channels in the crystal. DFT/B3LYP calculations on models of la and 2a showed the capped octahedron structure, observed in most dicarbonyl complexes of this family, to be preferred by 1.4 and 2.6 kcal mol(-1) for the dppm and the dppe complexes, respectively. Strong steric repulsions can reverse this trend, as happens with the rigid dppm ligand. Complex la adopts a pentagonal bipyramidal geometry, which is often found in related monocarbonyl complexes. (C) 2002 Elsevier Science B,V. All rights reserved.

  DOI：

  10.1016/s0020-1693(01)00699-5