[TiCl2(tert-butylimido)(4-tBuC5H4N)3] | 1085417-47-5

• 英文名称: [TiCl2(tert-butylimido)(4-tBuC5H4N)3]
• CAS: 1085417-47-5
• 化学式: C₃₁H₄₈Cl₂N₄Ti
• 分子量: 595.535
• InChiKey: LTQRROIMXYBPMY-UHFFFAOYSA-L

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

• 作为反应物：
  描述：

  [TiCl2(tert-butylimido)(4-tBuC5H4N)3] 、 N,N-二苯基肼 以 苯 为溶剂， 以74%的产率得到[TiCl2(diphenylhydrazido(2-))(4-tBuC5H4N)3]
  参考文献：
  名称：

  Titanium Hydrazides Supported by Diamide-Amine and Related Ligands: A Combined Experimental and DFT Study

  摘要：

  This paper reports a general method for the synthesis of new terminal titanium diphenyl hydrazido(2-) complexes containing dianionic N-3- and N-4-donor ligands, along with new hydrazido synthons. Reaction of Ti((NBu)-Bu-t)Cl-2(py)(3) or Ti((NBu)-Bu-t)Cl-2(py')(3) (py' = 4-(NC5H4Bu)-Bu-t) with Ph2NNH2 gave excellent yields of the corresponding monomeric hydrazides Ti(NNPh2)Cl-2(L)(3) (L = py (7) or py'), which have been structurally characterized. Application of a dynamic vacuum to 7 formed [Ti(NNPh2)Cl-2(py)(2)](2) (4). Both 4 and 7 are entry points to new titanium hydradizo complexes on reaction with metalated reagents. In this way, four new five-coordinate diamide-amine complexes Ti(NNPh2)("N2N")(py) were made ("N2N" MeN(CH2CH2NSiMe3)(2), Me3SiN(CH2CH2NSiMe3)(2), MeN(CH2CH2CH2NSiMe3)(2), (2-NC5H4)C(Me)(CH2NSiMe3)(2)) and structurally characterized. Five- and six-coordinate terminal titanium hydrazides containing dianionic N-4- or O2N2-donor ligands were also synthesized from 4 by an analogous method. The identity of the "N2N" ligand affects the Ti=N-alpha and N-alpha-N-beta distances of the Ti=N-NPh2 functional group. A detailed DFT analysis of the bonding in these and a range of model complexes is presented using molecular orbital and natural bond orbital methods. The competition between N(amide) and N(hydrazide) Ti(3d(pi))-N(2p(pi)) interactions has an indirect and significant effect on the N-alpha-N-beta bond.

  DOI：

  10.1021/om8007597