[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;triethylphosphane;zirconium(2+);dichloride | 654643-09-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;triethylphosphane;zirconium(2+);dichloride
• CAS: 654643-09-1；239805-71-1
• 化学式: C₂₈H₄₄Cl₂P₂Zr
• 分子量: 604.735
• InChiKey: KFJBVLYSBAZSJA-DYOGZISWSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  10.85
• 重原子数：
  33
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  Me2Si(2-Me-4-Ph-ind)2Li2 、 [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;triethylphosphane;zirconium(2+);dichloride 以 甲苯 为溶剂， 以98%的产率得到
  参考文献：
  名称：

  Divalent ansa-Zirconocenes:  Stereoselective Synthesis and High Activity for Propylene Polymerization

  摘要：

  The reduction of ZrCl4(PR3)2 with Li powder, in the presence of a stoichiometric amount of trans-1,4-diphenyl-1,3-butadiene, affords the Zr(II) diene complexes (1) in 90-93% yields. This reaction consists of a rate-limiting step for the formation of the chloride-bridged Zr(III) dimer (2) and a fast diene-driven disproportionation of 2 to 1 and ZrCl4(PR3)2 that re-enters the reduction cycle. The reaction of 1 with Li2{Me2Si(2-Me-4-Ph-Ind)2} in toluene produces quantitatively the desired racemic, divalent ansa-zirconocene (3) that is a highly active isospecific propylene polymerization catalyst upon activation with common activators.

  DOI：

  10.1021/ja0381611
• 作为产物：
  描述：

  Triethylphosphane;zirconium(4+);tetrachloride 、 1,4-二苯基-1,3丁二烯 在 lithium 作用下， 以 正己烷 为溶剂， 生成 [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;triethylphosphane;zirconium(2+);dichloride
  参考文献：
  名称：

  Divalent ansa-Zirconocenes:  Stereoselective Synthesis and High Activity for Propylene Polymerization

  摘要：

  The reduction of ZrCl4(PR3)2 with Li powder, in the presence of a stoichiometric amount of trans-1,4-diphenyl-1,3-butadiene, affords the Zr(II) diene complexes (1) in 90-93% yields. This reaction consists of a rate-limiting step for the formation of the chloride-bridged Zr(III) dimer (2) and a fast diene-driven disproportionation of 2 to 1 and ZrCl4(PR3)2 that re-enters the reduction cycle. The reaction of 1 with Li2{Me2Si(2-Me-4-Ph-Ind)2} in toluene produces quantitatively the desired racemic, divalent ansa-zirconocene (3) that is a highly active isospecific propylene polymerization catalyst upon activation with common activators.

  DOI：

  10.1021/ja0381611

文献信息

• Divalent <i>ansa</i>-Zirconocenes:  Stereoselective Synthesis and High Activity for Propylene Polymerization
  作者：Eugene Y.-X. Chen、Richard E. Campbell,、David D. Devore、D. Patrick Green、Bernie Link、Jorge Soto、David R. Wilson、Khalil A. Abboud

  DOI：10.1021/ja0381611

  日期：2004.1.1

  The reduction of ZrCl4(PR3)2 with Li powder, in the presence of a stoichiometric amount of trans-1,4-diphenyl-1,3-butadiene, affords the Zr(II) diene complexes (1) in 90-93% yields. This reaction consists of a rate-limiting step for the formation of the chloride-bridged Zr(III) dimer (2) and a fast diene-driven disproportionation of 2 to 1 and ZrCl4(PR3)2 that re-enters the reduction cycle. The reaction of 1 with Li2Me2Si(2-Me-4-Ph-Ind)2} in toluene produces quantitatively the desired racemic, divalent ansa-zirconocene (3) that is a highly active isospecific propylene polymerization catalyst upon activation with common activators.