[zirconium(η7-cycloheptatrienyl)(η3-1,3-bis(trimethylsilyl)allyl)(4-(dimethylamino)pyridine )] | 1415958-83-6

• 英文名称: [zirconium(η7-cycloheptatrienyl)(η3-1,3-bis(trimethylsilyl)allyl)(4-(dimethylamino)pyridine )]
• 英文别名: [Zr(η7-cht)(η3-C3H3(TMS)2)(DMAP)]
• CAS: 1415958-83-6
• 化学式: C₂₃H₃₈N₂Si₂Zr
• 分子量: 489.963
• InChiKey: CGCWJYLYSLANFL-SYVONOGFSA-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：

  4-二甲氨基吡啶 、 [zirconium(η7-cycloheptatrienyl)(η3-1,3-bis(trimethylsilyl)allyl)(tetrahydrofuran)] 以 甲苯 为溶剂， 反应 1.5h， 以68%的产率得到[zirconium(η7-cycloheptatrienyl)(η3-1,3-bis(trimethylsilyl)allyl)(4-(dimethylamino)pyridine )]
  参考文献：
  名称：

  16-Electron cycloheptatrienyl zirconium allyl complexes

  摘要：

  Replacement of THF in [(eta(7)-C7H7)Zr{C3H3(TMS)(2)}(thf)] (1) by trimethylphosphine (PMe3), 4-(dimethylamino)pyridine (DMAP), 1,3,4,5- tetramethylimidazolin-2-ylidene (IMe) or 1,3,4,5- tetramethyl-2-methyleneimidazoline (H2C-IMe) resulted in the new 16-electron cycloheptatrienyl zirconium allyl complexes [(eta(7)-C7H7)Zr{C3H3(TMS)(2)}(L)] (2: L = PMe3, 3: L = DMAP, 4: L = IMe, 5: L = H2C-IMe), which were all structurally characterized by X-ray diffraction analysis. The two-electron donor ligands are coordinated at the open edge of the 1,3-bis(trimethylsilyl)allyl ligand, which requires the TMS-substituents to point away from the metal (syn-syn orientation). In 5, the ylidic character of the exocyclic sp(2) carbon atom of the ligand led to end-on coordination accompanied by a pronounced elongation of the C-C bond distance. According to DFT calculations on 1, 2 and 4 and a variable temperature NMR study on 2, the Zr-L bonds feature significantly higher stabilities than in the corresponding 18-electron adducts of [(eta(7)-C7H7)Zr(eta(5)-C5H5)]. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2012.10.014