[Y(OC6H2-4-Me-2,6-(t-Bu)2)3(N,N'-dicyclohexylcarbodiimide)] | 1280214-91-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [Y(OC6H2-4-Me-2,6-(t-Bu)2)3(N,N'-dicyclohexylcarbodiimide)]
• CAS: 1280214-91-6
• 化学式: C₅₈H₉₁N₂O₃Y
• 分子量: 953.278
• InChiKey: JILILJDXJVICHH-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [Y(OC6H2-4-Me-2,6-(t-Bu)2)3(N,N'-dicyclohexylcarbodiimide)] 以 四氢呋喃 、 甲苯 为溶剂， 生成 [Y(OC6H2-4-Me-2,6-(t-Bu)2)3(N,N'-diisopropylcarbodiimide)]
  参考文献：
  名称：

  Activation of Carbodiimide and Transformation with Amine to Guanidinate Group by Ln(OAr)₃(THF)₂ (Ln: Lanthanide and Yttrium) and Ln(OAr)₃(THF)₂ as a Novel Precatalyst for Addition of Amines to Carbodiimides: Influence of Aryloxide Group

  摘要：

  Reaction of Ln(OAr1)(3)(THF)(2) (Ar-1 = [2,6-(Bu-t)(2)-4-MeC6H2] with carbodiimides (RNCNR) in toluene afforded the RNCNR coordinated complexes ((ArO)-O-1)(3)Ln(NCNR) (R = Pr-i (isopropyl), Ln = Y (1) and Yb (2); R = Cy (cyclohexyl), Ln = Y (3)) in high yields. Treatment of 1 and 2, with 4-chloroaniline, respectively, at a molar ratio of 1:1 yielded the corresponding monoguanidinate complex ((ArO)-O-1)(2)Y[(4-Cl-C6H4N)C((NHPr)-Pr-i) (NPr)-Pr-i](THF) (4) and ((ArO)-O-1)(2)Yb[(4-Cl-C6H4N)C((NHPr)-Pr-i)(NPr)-Pr-i] (THF) (5). Complexes 4 and 5 can be prepared by the reaction of Ln(OAr1)(3)(THF)(2) with RNCNR and amine in toluene at a 1:1:1 molar ratio in high yield directly. A remarkable influence of the aryloxide ligand on this transformation was observed. The similar transformation using the less bulky yttrium complexes Y(OAr2)(3)(THF)(2) (Ar-2 = [2,6-(Pr-i)(2)C6H3]) or Y(OAr3)(3)(THF)(2) (Ar-3 = [2,6-Me2C6H3]) did not occur. Complexes Ln(OAr1)(3)(THF)(2) were found to be the novel precatalysts for addition of RNCNR with amines, which represents the first example of catalytic guanylation by the lanthanide complexes with the Ln-O active group. The catalytic activity of Y(OAr1)(3)(THF)(2) was found to be the same as that of monoguanidinate complex 4, indicating 4 is one of the active intermediates in the present process. The other intermediate, amide complex ((ArO)-O-1)(2)Ln[(2-OCH3-C6H4NH)(2-OCH3-C6H4NH2)] (6), was isolated by protonolysis of 4 with 2-OCH3-C6H4NH2. All the complexes were structurally characterized by X-ray single crystal determination.

  DOI：

  10.1021/ic200091s
• 作为产物：
  描述：

  (2,6-tBu2-4-MeC6H2O)3Y(THF)2 、 N,N'-二环己基碳二亚胺 以 甲苯 为溶剂， 以82%的产率得到[Y(OC6H2-4-Me-2,6-(t-Bu)2)3(N,N'-dicyclohexylcarbodiimide)]
  参考文献：
  名称：

  Activation of Carbodiimide and Transformation with Amine to Guanidinate Group by Ln(OAr)₃(THF)₂ (Ln: Lanthanide and Yttrium) and Ln(OAr)₃(THF)₂ as a Novel Precatalyst for Addition of Amines to Carbodiimides: Influence of Aryloxide Group

  摘要：

  Reaction of Ln(OAr1)(3)(THF)(2) (Ar-1 = [2,6-(Bu-t)(2)-4-MeC6H2] with carbodiimides (RNCNR) in toluene afforded the RNCNR coordinated complexes ((ArO)-O-1)(3)Ln(NCNR) (R = Pr-i (isopropyl), Ln = Y (1) and Yb (2); R = Cy (cyclohexyl), Ln = Y (3)) in high yields. Treatment of 1 and 2, with 4-chloroaniline, respectively, at a molar ratio of 1:1 yielded the corresponding monoguanidinate complex ((ArO)-O-1)(2)Y[(4-Cl-C6H4N)C((NHPr)-Pr-i) (NPr)-Pr-i](THF) (4) and ((ArO)-O-1)(2)Yb[(4-Cl-C6H4N)C((NHPr)-Pr-i)(NPr)-Pr-i] (THF) (5). Complexes 4 and 5 can be prepared by the reaction of Ln(OAr1)(3)(THF)(2) with RNCNR and amine in toluene at a 1:1:1 molar ratio in high yield directly. A remarkable influence of the aryloxide ligand on this transformation was observed. The similar transformation using the less bulky yttrium complexes Y(OAr2)(3)(THF)(2) (Ar-2 = [2,6-(Pr-i)(2)C6H3]) or Y(OAr3)(3)(THF)(2) (Ar-3 = [2,6-Me2C6H3]) did not occur. Complexes Ln(OAr1)(3)(THF)(2) were found to be the novel precatalysts for addition of RNCNR with amines, which represents the first example of catalytic guanylation by the lanthanide complexes with the Ln-O active group. The catalytic activity of Y(OAr1)(3)(THF)(2) was found to be the same as that of monoguanidinate complex 4, indicating 4 is one of the active intermediates in the present process. The other intermediate, amide complex ((ArO)-O-1)(2)Ln[(2-OCH3-C6H4NH)(2-OCH3-C6H4NH2)] (6), was isolated by protonolysis of 4 with 2-OCH3-C6H4NH2. All the complexes were structurally characterized by X-ray single crystal determination.

  DOI：

  10.1021/ic200091s