tetrakis(pentafluoroorthotellurate)carbon(IV) | 698353-23-0

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: tetrakis(pentafluoroorthotellurate)carbon(IV)
• 英文别名: Tetrakis[(pentafluoro-lambda6-tellanyl)oxy]methane；tetrakis[(pentafluoro-λ6-tellanyl)oxy]methane
• CAS: 698353-23-0
• 化学式: CF₂₀O₄Te₄
• 分子量: 966.377
• InChiKey: KLCNKOSNOXGANZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  36.9
• 氢给体数：
  0
• 氢受体数：
  24

反应信息

• 作为反应物：
  描述：

  tetrakis(pentafluoroorthotellurate)carbon(IV) 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  C（OTeF5）4的合成与结构表征以及等电子B（OTeF5）4-阴离子的比较结构研究。

  摘要：

  通过在-78℃下在SO2ClF溶液中CBr4与BrOTeF5反应，合成四（五氟邻苯二甲酸酯）碳（IV）C（OTeF5）4，并分离为无色结晶固体，在室温下在SO2ClF和异丙醇中稳定固态。在SO2ClF溶液中，通过13C，19F和125Te NMR光谱对自然丰度和99％富含13C的C（OTeF5）4进行了表征。相比之下，C（OTeF5）4在10摄氏度的CH3CN中迅速分解为O（TeF5）2和CO2，但在-40摄氏度时稳定。C（OTeF5）4和[N（ CH3）4] [B（OTeF5）4]分别在-30和-170摄氏度下测定。四个较小的C / BO-Te键角和O ... O接触和两个较大的C / BO-Te键角和O ...的平均接触 C（OTeF5）4和等电子B（OTeF5）4-阴离子的O接触与局部S4对称性一致，这是通过配体紧密堆积的考虑来预测的。三组Te-OC / BO扭转角的存在以及C（OT

  DOI：

  10.1021/ic700362g
• 作为产物：
  描述：

  四溴化碳 在 pentafluoro-l6-tellaneyl hypobromite 作用下， 以 various solvent(s) 为溶剂， 生成 tetrakis(pentafluoroorthotellurate)carbon(IV)
  参考文献：
  名称：

  The Syntheses of Carbocations by Use of the Noble-Gas Oxidant, [XeOTeF₅][Sb(OTeF₅)₆]:  The Syntheses and Characterization of the CX₃⁺ (X = Cl, Br, OTeF₅) and CBr(OTeF₅)₂⁺ Cations and Theoretical Studies of CX₃⁺ and BX₃ (X = F, Cl, Br, I, OTeF₅)

  摘要：

  The CCl3+ and CBr3+ cations have been synthesized by oxidation of a halide ligand of CCl4 and CBr4 at -78 degreesC in SO2CIF solvent by use of [XeOTeF5][Sb(OTeF5)(6)]. The CBr3+ cation reacts further with BrOTeF5 to give CBr(OTeF5)(2)(+), C(OTeF5)(3)(+), and Br-2. The [XeOTeF5][Sb(OTeF5)(6)] salt was also found to react with BrOTeF5 in SO2ClF solvent at -78 degreesC to give the Br(OTeF5)(2)(+) cation. The CCl3+, CBr3+, CBr-(OTeF5)(2)(+), C(OTeF5)(3)(+), and Br(OTeF5)(2)(+) cations and C(OTeF5)(4) have been characterized in SO2ClF solution by C-13 and/or F-19 NMR spectroscopy at -78 degreesC. The X-ray crystal structures of the CCl3+, CBr3+, and C(OTeF5)(3)(+) cations have been determined in [CCl3][Sb(OTeF5)(6)], [CBr3][Sb(OTeF5)(6)].SO2ClF, and [C(OTeF5)(3)][Sb(OTeF5)(6)].3SO(2)ClF at -173 degreesC. The CCl3+ and CBr3+ salts were stable at room temperature, whereas the CBrn(OTeF5)(3-n)(+) salts were stable at 0 degreesC for several hours. The cations were found to be trigonal planar about carbon, with the CCl3+ and CBr3+ cations showing no significant interactions between their carbon atoms and the fluorine atoms of the Sb(OTeF5)(6)(-) anions. In constrast, the C(OTeF5)(3)(+) cation interacts with an oxygen of each of two SO2ClF molecules by coordination along the three-fold axis of the cation. The solid-state Raman spectra of the Sb(OTeF5)(6)(-) salts of CCl3+ and CBr3+ have been obtained and assigned with the aid of electronic structure calculations. The CCl3+ cation displays a well-resolved Cl-35/Cl-37 isotopic pattern for the symmetric CCl3 stretch. The energy-minimized geometries, natural charges, and natural bond orders of the CCl3+, CBr3+, Cl-3(+), and C(OTeF5)(3)(+) cations and of the presently unknown CF3+ cation have been calculated using HF and MP2 methods have been compared with those of the isoelectronic BX3 molecules (X = F, Cl, Br, I, and OTeFs). The C-13 and B-11 chemical shifts for CX3+ (X = Cl, Br, I) and BX3 (X = F, Cl, Br, I) were calculated by the GIAO method, and their trends were assessed in terms of paramagnetic contributions and spin-orbit coupling.

  DOI：

  10.1021/ja030649e

文献信息

• The Syntheses of Carbocations by Use of the Noble-Gas Oxidant, [XeOTeF₅][Sb(OTeF₅)₆]:  The Syntheses and Characterization of the CX₃⁺ (X = Cl, Br, OTeF₅) and CBr(OTeF₅)₂⁺ Cations and Theoretical Studies of CX₃⁺ and BX₃ (X = F, Cl, Br, I, OTeF₅)
  作者：Hélène P. A. Mercier、Matthew D. Moran、Gary J. Schrobilgen、Christoph Steinberg、Reijo J. Suontamo

  DOI：10.1021/ja030649e

  日期：2004.5.1

  The CCl3+ and CBr3+ cations have been synthesized by oxidation of a halide ligand of CCl4 and CBr4 at -78 degreesC in SO2CIF solvent by use of [XeOTeF5][Sb(OTeF5)(6)]. The CBr3+ cation reacts further with BrOTeF5 to give CBr(OTeF5)(2)(+), C(OTeF5)(3)(+), and Br-2. The [XeOTeF5][Sb(OTeF5)(6)] salt was also found to react with BrOTeF5 in SO2ClF solvent at -78 degreesC to give the Br(OTeF5)(2)(+) cation. The CCl3+, CBr3+, CBr-(OTeF5)(2)(+), C(OTeF5)(3)(+), and Br(OTeF5)(2)(+) cations and C(OTeF5)(4) have been characterized in SO2ClF solution by C-13 and/or F-19 NMR spectroscopy at -78 degreesC. The X-ray crystal structures of the CCl3+, CBr3+, and C(OTeF5)(3)(+) cations have been determined in [CCl3][Sb(OTeF5)(6)], [CBr3][Sb(OTeF5)(6)].SO2ClF, and [C(OTeF5)(3)][Sb(OTeF5)(6)].3SO(2)ClF at -173 degreesC. The CCl3+ and CBr3+ salts were stable at room temperature, whereas the CBrn(OTeF5)(3-n)(+) salts were stable at 0 degreesC for several hours. The cations were found to be trigonal planar about carbon, with the CCl3+ and CBr3+ cations showing no significant interactions between their carbon atoms and the fluorine atoms of the Sb(OTeF5)(6)(-) anions. In constrast, the C(OTeF5)(3)(+) cation interacts with an oxygen of each of two SO2ClF molecules by coordination along the three-fold axis of the cation. The solid-state Raman spectra of the Sb(OTeF5)(6)(-) salts of CCl3+ and CBr3+ have been obtained and assigned with the aid of electronic structure calculations. The CCl3+ cation displays a well-resolved Cl-35/Cl-37 isotopic pattern for the symmetric CCl3 stretch. The energy-minimized geometries, natural charges, and natural bond orders of the CCl3+, CBr3+, Cl-3(+), and C(OTeF5)(3)(+) cations and of the presently unknown CF3+ cation have been calculated using HF and MP2 methods have been compared with those of the isoelectronic BX3 molecules (X = F, Cl, Br, I, and OTeFs). The C-13 and B-11 chemical shifts for CX3+ (X = Cl, Br, I) and BX3 (X = F, Cl, Br, I) were calculated by the GIAO method, and their trends were assessed in terms of paramagnetic contributions and spin-orbit coupling.
• Synthesis and Structural Characterization of C(OTeF₅)₄ and a Comparative Structural Study of the Isoelectronic B(OTeF₅)₄^- Anion
  作者：Matthew D. Moran、Hélène P. A. Mercier、Gary J. Schrobilgen

  DOI：10.1021/ic700362g

  日期：2007.6.1

  but is stable at -40 degrees C. The X-ray crystal structures of C(OTeF5)4 and [N(CH3)4][B(OTeF5)4] were determined at -30 and -170 degrees C, respectively. The averages of four smaller C/B-O-Te bond angles and O...O contacts and two larger C/B-O-Te bond angles and O...O contacts of C(OTeF5)4 and the isoelectronic B(OTeF5)4- anion are consistent with local S4 symmetry, as predicted by ligand close packing

  通过在-78℃下在SO2ClF溶液中CBr4与BrOTeF5反应，合成四（五氟邻苯二甲酸酯）碳（IV）C（OTeF5）4，并分离为无色结晶固体，在室温下在SO2ClF和异丙醇中稳定固态。在SO2ClF溶液中，通过13C，19F和125Te NMR光谱对自然丰度和99％富含13C的C（OTeF5）4进行了表征。相比之下，C（OTeF5）4在10摄氏度的CH3CN中迅速分解为O（TeF5）2和CO2，但在-40摄氏度时稳定。C（OTeF5）4和[N（ CH3）4] [B（OTeF5）4]分别在-30和-170摄氏度下测定。四个较小的C / BO-Te键角和O ... O接触和两个较大的C / BO-Te键角和O ...的平均接触 C（OTeF5）4和等电子B（OTeF5）4-阴离子的O接触与局部S4对称性一致，这是通过配体紧密堆积的考虑来预测的。三组Te-OC / BO扭转角的存在以及C（OT