| 148800-94-6

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机氧化物
• CAS: 148800-94-6
• 化学式: C₃₆H₈₃O₃Si₃Ta
• 分子量: 830.25
• InChiKey: IILRPNMTIZNBHX-APGWQUCWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.9
• 重原子数：
  43.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  27.69
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  1,2-dideuterio-1-ethoxyethene 、 (silox)3TaH2 以 氘代甲苯 为溶剂， 以0%的产率得到
  参考文献：
  名称：

  Insertion of H₂CCHX (X = F, Cl, Br, OⁱPr) into (^tBu₃SiO)₃TaH₂ and β-X-Elimination from (^tBu₃SiO)₃HTaCH₂CH₂X (X = OR):  Relevance to Ziegler−Natta Copolymerizations

  摘要：

  The insertion of H2C=CHX (X = OR; R = Me, Et, Pr-n,Pr-1, CH=CH2, Ph) into ((Bu3SiO)-Bu-t)(3)TaH2 (1) afforded ((Bu3SiO)-Bu-t)(3)HTaCH2CH2X (2-CH2CH2X), which beta -X-eliminated to give ethylene and ((Bu3SiO)-Bu-t)(3)- HTaX (3-X). beta -X-elimination rates were inversely proportional to the size of R. An X-ray crystallographic study of ((Bu3SiO)-Bu-t)(3)(HTaCH2CH2OBu)-Bu-t (2-(CH2CH2OBu)-Bu-t) revealed a distorted trigonal bipyramidal structure with an equatorial plane containing be hydride and a -(CH2CH2OBu)-Bu-t ligand with a staggered disposition. erythro and threo-((Bu3SiO)-Bu-t)(3)HTaCHDCHDOEt (2-CHDCHDOEt) are staggered in solution, according to H-1 NMR spectroscopic studies, and eliminated cis- and trans-HDC=CHD, respectively, helping verify the four-centered transition state for beta -OEt-elimination. When X = F, Cl, or Br, 2-CH2CH2X was not observed en route to 3-X, signifying that olefin insertion was rate-determining. Insertion rates suggested that substantial positive charge on the substituted carbon was incurred. The reactivity of other H2C=CHX with 1, and a discussion of the observations and their ramifications on the incorporation of functionalized monomers in Ziegler-Natta copolymerizations, are presented.

  DOI：

  10.1021/ja003315n

文献信息

• Miller, Rebecca L.; Toreki, Robert; LaPointe, Robert E., Journal of the American Chemical Society, 1993, vol. 115, # 13, p. 5570 - 5588
  作者：Miller, Rebecca L.、Toreki, Robert、LaPointe, Robert E.、Wolczanski, Peter T.、Van Duyne, Gregory D.、Christopher Roe

  DOI：——

  日期：——