[TiC5Me5(O)(2-(OCH2)pyridine-κ2-O,N)] | 1119797-57-7

• 英文名称: [TiC5Me5(O)(2-(OCH2)pyridine-κ2-O,N)]
• CAS: 1119797-57-7
• 化学式: C₁₆H₂₁NO₂Ti
• 分子量: 307.228
• InChiKey: BRXKRKCYBSIGBL-UHFFFAOYSA-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：

  [TiC5Me5Me2(2-(OCH2)pyridine-κ1-O)2] 、 水 以 四氢呋喃 为溶剂， 生成 [TiC5Me5(O)(2-(OCH2)pyridine-κ2-O,N)]
  参考文献：
  名称：

  Can Related Pyridine−Alkoxide Titanium Complexes Adopt Different Geometries? A Combined Experimental and Theoretical Study

  摘要：

  A series of new titanium pyridine-alkoxide complexes, [TiCp*Cl{2,6-(OCH2)(2)py-k(3)-O,N,O}] (2), [TiCp*{2,6-(OCH2)py(CH2OH)-k(1)-O} {2,6-(OCH2)(2)py-k(3)-O,N,O}] (3), [TiCp*Me-2{2-(OCH2)py-k(1)-O}] (4), [TiCp*Me{2-(OCH2)py-k(1)-O}(2)] (5), and [TiCp*(O){2-(OCH2)py-k(2)-O,N})] (6), have been synthesized. All of these compounds were characterized by NMR spectroscopy. The single-crystal structures of [TiCp*Me{2,6-(OCH2)(2)py-k(3)-O,N,O}] (1), 2, 3, and 4 were determined and revealed the presence of piano and nonpiano stool geometries. The molecular structures of 1, 2, and 3 were also studied by means of density functional theory (DFT) in an attempt to rationalize the possible reasons for the stabilization of one or other geometry.

  DOI：

  10.1021/om8010239