[(C5H5)2Ti(η(2)-Me3C-NC-C.tplbond.C-CH3)(κ-C.tplbond.N-CMe3)]BPh4 | 217320-13-3

• 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: [(C5H5)2Ti(η(2)-Me3C-NC-C.tplbond.C-CH3)(κ-C.tplbond.N-CMe3)]BPh4
• 英文别名: N-tert-butylbut-2-yn-1-imine;cyclopenta-1,3-diene;2-isocyano-2-methylpropane;tetraphenylboranuide;titanium(4+)
• CAS: 217320-13-3
• 化学式: C₂₃H₃₁N₂Ti*C₂₄H₂₀B
• 分子量: 702.626
• InChiKey: REAJAQGSOFVHAZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.33
• 重原子数：
  51
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  16.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  bis(propynyl)titanocene 、 异氰酸叔丁酯 、 N,N-dimethylanilinium tetraphenylborate 以 四氢呋喃 为溶剂， 以55%的产率得到[(C5H5)2Ti(η(2)-Me3C-NC-C.tplbond.C-CH3)(κ-C.tplbond.N-CMe3)]BPh4
  参考文献：
  名称：

  Reaction of (σ-alkynyl) Group 4 metallocene cation complexes with alkyl- and arylisocyanides

  摘要：

  The cations [(RCp)(2)M(-C=C-CH3)(THF)(+)] (2a-d) [(RCp)(2)M = Cp2Ti, Cp2Zr, (MeCp)(2)Zr, and Cp2Hf] were generated in situ by treatment of the respective bis(propynyl) Group 4 metallocenes (RCp)(2)M(-C=C-CH3)(2) (1a-d) with N,N-dimethylanilinium tetraphenylborate. Addition of excess tert-butylisocyanide gave the isonitrile insertion/addition products [(RCp)(2)M(eta(2)-Me3C-NC-C=C-CH3)(kappa-C=N-CMe3) +] (8a-d). Complex 8b was characterized by X-ray diffraction. It contains a eta(2)-iminoacyl ligand with N-inside orientation and there is a kappa-tert-butylisocyanide coordinated to the cationic metallocene framework. Complex 8b exhibits the typical structural characteristics of a d degrees-configurated isonitrile complex (bond lengths 2.350(4) and 1.148(4) Angstrom for the Zr-C=N-R unit). Insertion of 2,6-dimethylphenylisocyanide into the Zr-C(sp) sigma-bond of in situ generated [Cp2Hf-C-=C-CH3+] cation td leads to the formation of the analogous cationic hafnocene complex Se. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00871-7