carbanide;[6-(oxidomethyl)pyridin-2-yl]methanolate;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+) | 505053-36-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: carbanide;[6-(oxidomethyl)pyridin-2-yl]methanolate;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+)
• CAS: 505053-36-1
• 化学式: C₁₈H₂₅NO₂Ti
• 分子量: 335.282
• InChiKey: XYTFPGOCUNJGGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  22
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  59
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,6-吡啶二甲醇 、 carbanide;[6-(oxidomethyl)pyridin-2-yl]methanolate;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(4+) 以 甲苯 为溶剂， 以75%的产率得到[TiC5Me5(2,6-(OCH2)(HOCH2)-pyridine-κ1-O)(2,6-(OCH2)2-pyridine-κ3-O,N,O)]
  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

文献信息

• Cationic Titanium Complexes Containing Alkoxide and Carboxylate Pincer Ligands; Noninnocent Role of the Anionic Moieties in Their Reactivity
  作者：Rosa Fandos、Beatriz Gallego、Antonio Otero、Ana Rodríguez、María José Ruiz、Pilar Terreros、Cesar Pastor

  DOI：10.1021/om070119h

  日期：2007.5.1

  The reactions of [Cp*TiMe(OCH2)(2)py}] (1) and [Cp*TiMe(OOC)(2)py}] (2) with triflic acid (HOTf) in the presence of a series of Lewis bases, such as water, pyridine, and tert-butylpyridine, give rise to the corresponding cationic species, namely [Cp*TiL(OCH2)(2)py}]+OTf- (3-5) and [Cp*TiL(OOC)(2)py}]+OTf- (6, 7). Similar processes with 1 and HOTf in the presence of 2,6-pyridinedimethanol and 2-pyridinemethanol lead to the binuclear complexes [Cp*Ti((OCH2)(2)py)}(2)mu-(HOCH2)(2)py}]OTf2 (8) and [Cp*Ti(OCH2)(2)py}(HOCH2)py}]OTf (9), respectively. In an unusual process, the reaction of 3 with NaBPh4 or 1 with B(C6F5)(3) yields hydroxo-containing binuclear species, namely [Cp*Ti((OCH2)(2)py)}(2)(mu-OH)][BPh4] (10) and [Cp*Ti(mu-OH)(OCH2)(2)py}][BMe(C6F5)(3)] (12), respectively. The X-ray molecular structures of 10 and 12 have been established. Finally, the titanium-aluminum heterometallic complex [Cp*Ti(OCH2)(2)py}(mu-O-AlMeOTf)] (16) has been prepared by reaction of 3 with AlMe3.