trans-[WH(C(mesityl-d1))(dmpe)2] | 942440-00-8

• 英文名称: trans-[WH(C(mesityl-d1))(dmpe)2]
• 英文别名: trans-[WH(1,2-bis(dimethylphosphino)ethane)(2,4,6-trimethylphenylcarbyne-d1)]
• CAS: 942440-00-8
• 化学式: C₂₂H₄₄P₄W
• 分子量: 617.328
• InChiKey: LTLGPPNANDBWGC-HZBONITBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 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：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  trans-(1,2-bis(dimethylphosphino)ethane)2((2)H)(mesitylcarbyne)tungsten 以 甲苯 为溶剂， 生成 [WD(C(TMP))(dmpe)2] 、 trans-[WH(C(TMP-d1))(dmpe)2] 、 trans-[WH(C(mesityl-d1))(dmpe)2]
  参考文献：
  名称：

  trans-W(Cmesityl)(dmpe)₂H:  Revealing a Highly Polar W−H Bond and H-Mobility in Liquid and Solid State

  摘要：

  The isotopomeric complexes trans-W(Cmesityl)[(C(H,D)(3))(2)PCH2CH2P(C(H,D)(3))(2)](2)(H,D) 1-4 were prepared. 2 (W(C-mesityl)(dmpe)(2)D) was used to study the Deuterium Quadrupole Coupling Constant (DQCC) and the ionicity of the W-D bond (DQCC = 34.1 kHz; ionicity 85%). 1 (W(C-mesityl)(dmpe)(2)H) shows several dynamic exchange processes in solution, such as H-W/H-W, H-W/ortho-Me-mesityl, and H-W/H-2 exchanges observed by NMR in combination with deuterium labeling studies and double label crossover experiments. Except for the H-W/H-2, these reactions comprise elementary steps, which also appear along the isomerization pathway of 1 into (2,3,5-trimethylphenylcarbyne)(dmpe)(2)WH (5) at 60 degrees C. 5 was characterized by an X-ray diffraction study. In the solid state only an H-W/Me-p exchange process prevails appearing at higher temperatures, which was identified by NMR and by Quasielastic Neutron Scattering. The latter also provided an activation barrier of 5 kcal/mol and a "jump width" for the moving H nucleus in agreement with the H-W center dot center dot center dot Me-p distance of the X-ray diffraction study of 1.

  DOI：

  10.1021/ja069140k