[η2-(N,O)-(C4H7O-2-CH2)(2,6-(i-Pr)2C6H3)N]Hf(CH2Ph)3 | 365424-78-8

• 英文名称: [η2-(N,O)-(C4H7O-2-CH2)(2,6-(i-Pr)2C6H3)N]Hf(CH2Ph)3
• CAS: 365424-78-8
• 化学式: C₃₈H₄₇HfNO
• 分子量: 712.287
• InChiKey: QBWXOAIAWJHTMD-XCYGSCDUSA-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：

  tetra(benzyl)hafnium 、 (tetrahydrofuran-2-ylmethyl)-(2,6-diisopropylphenyl)-amine 以 甲苯 为溶剂， 以70%的产率得到[η2-(N,O)-(C4H7O-2-CH2)(2,6-(i-Pr)2C6H3)N]Hf(CH2Ph)3
  参考文献：
  名称：

  A Fully Integrated High-Throughput Screening Methodology for the Discovery of New Polyolefin Catalysts:  Discovery of a New Class of High Temperature Single-Site Group (IV) Copolymerization Catalysts

  摘要：

  For the first time, new catalysts for olefin polymerization have been discovered through the application of fully integrated high-throughput primary and secondary screening techniques supported by rapid polymer characterization methods. Microscale 1-octene primary screening polymerization experiments combining arrays of ligands with reactive metal complexes M(CH2Ph)(4) (M = Zr, Hf) and multiple activation conditions represent a new high-throughput technique for discovering novel group (IV) polymerization catalysts. The primary screening methods described here have been validated using a commercially relevant polyolefin catalyst, and implemented rapidly to discover the new amide-ether based hafnium catalyst [eta(2)-(N,O)-(2-MeO-C6H4)(2,4,6-Me3C6H2)N]Hf(CH2Ph)(3) (1), which is capable of polymerizing 1-octene to high conversion. The molecular structure of I has been determined by X-ray diffraction. Larger scale secondary screening experiments performed on a focused 96-member amine-ether library demonstrated the versatile high temperature ethylene-1-octene copolymerization capabilities of this catalyst class, and led to significant performance improvements over the initial primary screening discovery. Conventional one gallon batch reactor copolymerizations performed using selected amide-ether hafnium compounds confirmed the performance features of this new catalyst class, serving to fully validate the experimental results from the high-throughput approaches described herein.

  DOI：

  10.1021/ja020868k