Ti(O₂CNEt₂)₄ | 62532-34-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Ti(O₂CNEt₂)₄
• 英文别名: Tetrakis(N,N-diethylcarbamato)titanium(IV)；N,N-diethylcarbamate;titanium(4+)
• CAS: 62532-34-7
• 化学式: C₂₀H₄₀N₄O₈Ti
• 分子量: 512.44
• InChiKey: CPDBYFJTEOOHQX-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -1.32
• 重原子数：
  33
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  174
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  Ti(O₂CNEt₂)₄ 、 四氟化钛 以 二氯甲烷 为溶剂， 反应 30.0h， 以66%的产率得到TiF₂(O₂CNEt₂)₂
  参考文献：
  名称：

  第4类金属 的混合卤化物-N，N-二乙基氨基甲酸酯的合成和结构表征，包括异常的四氢呋喃活化的情况†

  摘要：

  由四甲基胍（TMG），N，N-二乙胺和二氧化碳（1个大气压）制备固态，热稳定的四甲基胍N，N-二乙基氨基甲酸酯[TMGH] [O 2 CNEt 2 ] 。[TMGH] [O 2 CNEt 2 ]与TiCl 4在甲苯中的反应得到[TMGH] 2 [TiCl 6 ]和TiCl 2（O 2 CNEt 2）2。将钛，锆和ha的四氯化物有效地转化为各自的混合二氯化物-二氨基甲酸酯MCl 2（O2 CNEt 2） 2，通过与二乙基氨基甲酸银或相应的均相金属N， N-二乙基氨基甲酸M（O 2 CNEt 2） 4反应。根据X射线衍射分析（M = Ti）和DFT计算（M = Hf），钛和ha衍生物为固态三核。取而代之的是，根据DFT计算，获得了ZrCl 2（O 2 CNEt 2） 4作为两种异构体的混合物，推测它们具有双核和三核结构。二氟化二氨基甲酸酯TiF 2（O 2 CNEt 2）4被以相似的方式作为同

  DOI：

  10.1039/c6nj03489f
• 作为产物：
  描述：

  二乙胺 、 四氯化钛 在 CO₂ 作用下， 以 甲苯 为溶剂， 以71%的产率得到Ti(O₂CNEt₂)₄
  参考文献：
  名称：

  Synthesis of N,N-dialkylcarbamato complexes of Group 4 metals (Ti, Zr, Hf) by the metal chloride–NHR₂–CO₂system (R = Et or Prⁱ): crystal and molecular structure of [Hf(O₂CNPrⁱ₂)₄]

  摘要：

  The compounds [M(O2CNR2)4] (M = Ti, Zr or Hf; R = Et or Pr) have been prepared by treating the corresponding metal tetrachloride with CO2-NHR2 in toluene. The structure of [Hf(O2CNPr2i)4] has been solved by X-ray diffraction methods. Crystal data: monoclinic, space group P2(1)/c, a = 12.756(3), b = 22.131(9), c = 14.548(5) angstrom, beta = 113.03(2)-degrees and Z = 4. It consists of monomeric units, the hafnium atom being surrounded by the eight oxygen atoms of the four N,N-diisopropylcarbamato groups in a slightly distorted dodecahedral arrangement. By reaction with anhydrous hydrogen halides HX (X = Cl, Br or l) the hexahalogenometalate(iv) anions, [MX6]2-, as the diethylammonium derivatives, have been obtained in high yields. The redox reaction between [Ti(O2CNEt2)4] and [V(eta-C5Me5)2] gives the titanium(III) and vanadium(III) complexes [{Ti(O2CNEt2)3}n] and [V(eta-C5Me5)2(O2CNEt2)], respectively.

  DOI：

  10.1039/dt9910000693

文献信息

• Calderazzo, Fausto; Pampaloni, Guido; Sperrle, Martin, Zeitschrift fur Naturforschung, B: Chemical Sciences
  作者：Calderazzo, Fausto、Pampaloni, Guido、Sperrle, Martin、Englert, Ulli

  DOI：——

  日期：——
• Octanuclear μ-oxo N,N-diethylcarbamato derivatives of titanium(IV) obtained by a high-yielding hydrolytic process
  作者：Daniela Belli Dell’Amico、Fausto Calderazzo、Lorenzo Costa、Emanuela Franchi、Lucia Gini、Luca Labella、Fabio Marchetti

  DOI：10.1016/j.molstruc.2008.04.041

  日期：2008.11

  A crystallographically characterized octanuclear mu-oxo derivative of titanium(IV), Ti8O8(O2CNEt2)(16), as obtained by controlled hydrolysis of Ti(O2CNEt2)(4) in DME, was shown to exhibit sequestering properties towards' [NH2Et2][O2CNEt2]. (c) 2008 Published by Elsevier B.V.
• Synthesis and structural characterization of mixed halide–N,N-diethylcarbamates of group 4 metals, including a case of unusual tetrahydrofuran activation
  作者：Marco Bortoluzzi、Giulio Bresciani、Fabio Marchetti、Guido Pampaloni、Stefano Zacchini

  DOI：10.1039/c6nj03489f

  日期：——

  N-diethylcarbamate, M(O2CNEt2)4. The titanium and hafnium derivatives are trinuclear in the solid state according to X-ray diffraction analysis (M = Ti) and DFT calculations (M = Hf). Instead, ZrCl2(O2CNEt2)4 was obtained as a mixture of two isomers presumably holding dinuclear and trinuclear structures, according to DFT calculations. Difluoride-dicarbamate TiF2(O2CNEt2)4 was prepared in a similar way

  由四甲基胍（TMG），N，N-二乙胺和二氧化碳（1个大气压）制备固态，热稳定的四甲基胍N，N-二乙基氨基甲酸酯[TMGH] [O 2 CNEt 2 ] 。[TMGH] [O 2 CNEt 2 ]与TiCl 4在甲苯中的反应得到[TMGH] 2 [TiCl 6 ]和TiCl 2（O 2 CNEt 2）2。将钛，锆和ha的四氯化物有效地转化为各自的混合二氯化物-二氨基甲酸酯MCl 2（O2 CNEt 2） 2，通过与二乙基氨基甲酸银或相应的均相金属N， N-二乙基氨基甲酸M（O 2 CNEt 2） 4反应。根据X射线衍射分析（M = Ti）和DFT计算（M = Hf），钛和ha衍生物为固态三核。取而代之的是，根据DFT计算，获得了ZrCl 2（O 2 CNEt 2） 4作为两种异构体的混合物，推测它们具有双核和三核结构。二氟化二氨基甲酸酯TiF 2（O 2 CNEt 2）4被以相似的方式作为同
• Synthesis of N,N-dialkylcarbamato complexes of Group 4 metals (Ti, Zr, Hf) by the metal chloride–NHR₂–CO₂system (R = Et or Prⁱ): crystal and molecular structure of [Hf(O₂CNPrⁱ₂)₄]
  作者：Fausto Calderazzo、Sandra Ianelli、Guido Pampaloni、Giancarlo Pelizzi、Martin Sperrle

  DOI：10.1039/dt9910000693

  日期：——

  The compounds [M(O2CNR2)4] (M = Ti, Zr or Hf; R = Et or Pr) have been prepared by treating the corresponding metal tetrachloride with CO2-NHR2 in toluene. The structure of [Hf(O2CNPr2i)4] has been solved by X-ray diffraction methods. Crystal data: monoclinic, space group P2(1)/c, a = 12.756(3), b = 22.131(9), c = 14.548(5) angstrom, beta = 113.03(2)-degrees and Z = 4. It consists of monomeric units, the hafnium atom being surrounded by the eight oxygen atoms of the four N,N-diisopropylcarbamato groups in a slightly distorted dodecahedral arrangement. By reaction with anhydrous hydrogen halides HX (X = Cl, Br or l) the hexahalogenometalate(iv) anions, [MX6]2-, as the diethylammonium derivatives, have been obtained in high yields. The redox reaction between [Ti(O2CNEt2)4] and [V(eta-C5Me5)2] gives the titanium(III) and vanadium(III) complexes [Ti(O2CNEt2)3}n] and [V(eta-C5Me5)2(O2CNEt2)], respectively.