dimethyl(2-(1-pyrrolidinyl)-1H-inden-1-yl)(3-(1-pyrrolidinyl)-1H-inden-1-yl)silane | 1180013-16-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚和异茚
• 英文名称: dimethyl(2-(1-pyrrolidinyl)-1H-inden-1-yl)(3-(1-pyrrolidinyl)-1H-inden-1-yl)silane
• 英文别名: dimethyl-(2-pyrrolidin-1-yl-1H-inden-1-yl)-(3-pyrrolidin-1-yl-1H-inden-1-yl)silane
• CAS: 1180013-16-4
• 化学式: C₂₈H₃₄N₂Si
• 分子量: 426.677
• InChiKey: KSYMFBBMWMXROG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.24
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  6.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1-(1H-inden-3-yl)pyrrolidine 、 chlorodimethyl(2-(1-pyrrolidinyl)-1H-inden-1-yl)silane 在 正丁基锂 作用下， 以 正己烷 、 四氢呋喃 为溶剂， 以4.21 g的产率得到dimethyl(2-(1-pyrrolidinyl)-1H-inden-1-yl)(3-(1-pyrrolidinyl)-1H-inden-1-yl)silane
  参考文献：
  名称：

  Synthesis and X-ray structure of novel 2- and 3-heteroatom-substituted ansa-zirconocene complexes

  摘要：

  New ansa-zirconocene complexes with amino (8-11) and alkoxy (12) substituents attached to the eta(5)-bonded indenyl fragment have been synthesized by the reaction of ZrCl4 with the appropriate dilithium salt in toluene. In addition to HRMS, NMR spectroscopy, and elemental analysis, all new metallocenes have been characterized by single crystal X-ray analysis. Crystallographic analysis showed that heteroatom substituents, especially those in the 3-position on the indenyl ligand, have a substantial effect on the structure of metallocenes leading to an increase in the gap aperture in those complexes. Slippage of the indenyl fragments toward eta(3)-bonding was found to correlate with the electron donating ability of the substituent in the 3-position, being larger for amino than alkoxy substituents. Based upon the amount of slippage, 3-amino-substituted indenyl complexes bear strong resemblance to a fluorenyl complexes. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.03.049

文献信息

• Synthesis and X-ray structure of novel 2- and 3-heteroatom-substituted ansa-zirconocene complexes
  作者：Jerzy Klosin、William J. Kruper、Jasson T. Patton、Khalil A. Abboud

  DOI：10.1016/j.jorganchem.2009.03.049

  日期：2009.7

  New ansa-zirconocene complexes with amino (8-11) and alkoxy (12) substituents attached to the eta(5)-bonded indenyl fragment have been synthesized by the reaction of ZrCl4 with the appropriate dilithium salt in toluene. In addition to HRMS, NMR spectroscopy, and elemental analysis, all new metallocenes have been characterized by single crystal X-ray analysis. Crystallographic analysis showed that heteroatom substituents, especially those in the 3-position on the indenyl ligand, have a substantial effect on the structure of metallocenes leading to an increase in the gap aperture in those complexes. Slippage of the indenyl fragments toward eta(3)-bonding was found to correlate with the electron donating ability of the substituent in the 3-position, being larger for amino than alkoxy substituents. Based upon the amount of slippage, 3-amino-substituted indenyl complexes bear strong resemblance to a fluorenyl complexes. (C) 2009 Elsevier B.V. All rights reserved.