[CyNC(Ph)NCy]₂TiCl₂ | 206366-33-8

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: [CyNC(Ph)NCy]₂TiCl₂
• 英文别名: dichloro-bis(N,N'-dicyclohexylbenzamidinato)titanium (IV)；cyclohexyl-(N-cyclohexyl-C-phenylcarbonimidoyl)azanide;titanium(4+);dichloride
• CAS: 206366-33-8
• 化学式: C₃₈H₅₄Cl₂N₄Ti
• 分子量: 685.66
• InChiKey: APNHZCCQCVMJMW-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  4.95
• 重原子数：
  45
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  26.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,2-dicarba-closo-dodecaborane(12) 、 [CyNC(Ph)NCy]₂TiCl₂ 在 正丁基锂 作用下， 以 乙醚 、 正己烷 、 甲苯 为溶剂， 以72%的产率得到[η2-CyNC(Ph)NCy]2Ti(η2-C2B10H10)
  参考文献：
  名称：

  中性4族金属-碳炔复合物的合成及其对不饱和分子的反应性

  摘要：

  一系列中性组4的一般类型的金属- carboryne络合物[η 2 -R 2 C（NR 1）2 ] 2 M（η 2 -C 2乙10 ħ 10）经[η的复分解反应制备2 -R 2 C（NR 1）2 ] 2 MCl 2和Li 2 C 2 B 10 H 10（M = Ti，Zr，Hf; R 1 = i Pr，环己基，R 2 = Me，nBu，Ph）高产。通过单晶X射线分析证实了它们的结构。它们与酮，腈和杂多烯（如碳二亚胺，异氰酸酯，硫代异氰酸酯，二硫化碳和叠氮化苯）反应生成各种单插入产物，其中不饱和键插入到一个MC笼键中，从而形成杂环。但是，这些金属-碳炔复合物对吡啶，炔烃和烯烃没有任何反应性。结果清楚地表明，[η 2 -R 2 C（NR 1）2 ] 2 M（η 2 -C 2乙10 ħ 10）共享再用Cp一些常见的性质2的Zr（η 2 -C 2乙10 ħ 10与heterocumulenes反应）;

  DOI：

  10.1021/om400458r
• 作为产物：
  描述：

  titanium(IV) chloride tetrahydrofuran 、 N,N'-bis(cyclohexyl)phenylamidinate lithium 以 四氢呋喃 为溶剂， 以64%的产率得到[CyNC(Ph)NCy]₂TiCl₂
  参考文献：
  名称：

  Metallocene analogues containing bulky heteroallylic ligands and their use as new olefin polymerization catalysts

  摘要：

  A series of Ti and Zr metallocene analogues containing bulky benzamidinate ligands has been prepared and fully characterized, Treatment of TiCl4(THF)(2) or ZrCl4(THF)(2) with two equivalents of the appropriate benzamidinate anions affords the bis(benzamidinato) complexes [C6H5C(NC3H7)(2)](2)MCl2 (M = Ti (1), Zr (2)) and [C6H5C(NC6H11)(2)](2)MCl2 (M = Ti (3), Zr (4)). Tne zirconium complex 2 was structurally characterized by X-ray diffraction. In a similar manner the nonafluoromesityl derivative [(CF3)(3)C6H2C(NC6H11)(2)](2)ZrCl2 (5) was synthesized from ZrCl4(THF)(2) and Li[(CF3)(3)C6H2C(NC6H11)(2)]. Methylation of 4 with methyllithium yields the dimethyl complex [C6H5C(NC6H11)(2)](2)ZrMe2 (6). The mixed-ligand metallocene analogues [C6H5C(NC3H7)(2)](C5Me5)MCl2 (M = Ti (7), Zr (8)) and [C6H5C(NC6H11)(2)](C5Me5)TiCl2 (9) have been prepared by reacting (C5Me5)TiCl3 or (C5Me5)ZrCl3 with one equivalent of a lithium N, N "-dialkylbenzamidinate. The polymerization of ethylene and propylene has been studied by the catalytic precatalyst complexes 1 and 2 upon reaction of an excess of methylalumoxane to obtain the active cationic complexes. The polymerization activity of the complexes is comparable to other benzamidinate ancillary containing ligands although toward shorter amounts of time due to a competitive inhibition presumably obtained by a P-hydrogen elimination from the ligand. Polymerization activity is strongly dependent on catalyst and cocatalyst concentrations and on temperature. (C) 1998 Elsevier Science B.V.

  DOI：

  10.1016/s1381-1169(97)00209-4