[(thf)₅CaI][BPh₄] | 1246267-35-5

• 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: [(thf)₅CaI][BPh₄]
• 英文别名: [(tetrahydrofuran)₅CaI][BPh₄]；Calcium;oxolane;tetraphenylboranuide;iodide
• CAS: 1246267-35-5
• 化学式: C₂₀H₄₀CaIO₅*C₂₄H₂₀B
• 分子量: 846.751
• InChiKey: XOQMBZCSYZSCKF-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3.67
• 重原子数：
  52
• 可旋转键数：
  4
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  46.2
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3,3'-dimesityl-1,1'-pyridine-2,6-diylbis(imidazol-2-ylidene) 、 [(thf)₅CaI][BPh₄] 以 四氢呋喃 为溶剂， 以37%的产率得到[(Car^MesPyCar^Mes)(thf)CaI₂]
  参考文献：
  名称：

  具有多用途三齿2,6-双（3-mesitylimidazol-2-ylidene）吡啶配体的碱土金属-碳配合物

  摘要：

  Diffusion of 2,6-bis (3-mesitylimidazol-2-ylidene)pyridine (Car(Mes)PyCar(Mes), 2) into a solution of CaI2 in THE leads to microcrystalline [(Car(Mes)PyCar(Mes))(thf)CaI2] (3), in one case containing a few single crystals of the unique separated ion pair [(car(Mes)pycar(Mes))(2)(thf,,)Ca]I-2 (4) with four Ca-C bonds. However, isolation of single-crystalline [(Car(Mes)PyCar(Mes))(thf)CaI2] (3) succeeds via the addition of 2 to a solution of [(thf)(5)CaI](+)[BPh4](-) due to a subsequent dismutation. Two modifications with the shapes of needles and cubes crystallize simultaneously. In contrast to this finding, the reaction of [(thf)(5)CaI](+)[AlPh4](-) with 2 yields solvent separated [(Car(Mes)PyCar(Mes))(thf)(2)CaI](+)[AlPh4](-) (5). The Ca-C-NHC bond lengths lie in a typical range of Ca-(CAryl) sigma bonds and represent the shortest Ca-C-NHC bonds known to date. Soluble [(Car(Mes)PyCar(Mes))(thf)Ca(NPh2)(2)] (6) can be prepared via a metathetical approach from 4 and KNPh2 as well as via the addition of 2 to Ca(NPh2)(2) in tetrahydrofuran. The bulkier amido ligands lead to elongated bonds between the calcium center and the ligand 2. Furthermore, the reactions of MI2 (M = Sr, Ba) with 2 yield [(Car(Mes)PyCar(Mes))(thf)(2)MI2] (M = Sr (7), Ba (8)).

  DOI：

  10.1021/acs.organomet.6b00914
• 作为产物：
  描述：

  四氢呋喃 、 四苯硼钠 、 sodium iodide 、 calcium bromide 生成 [(thf)₅CaI][BPh₄]
  参考文献：
  名称：

  具有多用途三齿2,6-双（3-mesitylimidazol-2-ylidene）吡啶配体的碱土金属-碳配合物

  摘要：

  Diffusion of 2,6-bis (3-mesitylimidazol-2-ylidene)pyridine (Car(Mes)PyCar(Mes), 2) into a solution of CaI2 in THE leads to microcrystalline [(Car(Mes)PyCar(Mes))(thf)CaI2] (3), in one case containing a few single crystals of the unique separated ion pair [(car(Mes)pycar(Mes))(2)(thf,,)Ca]I-2 (4) with four Ca-C bonds. However, isolation of single-crystalline [(Car(Mes)PyCar(Mes))(thf)CaI2] (3) succeeds via the addition of 2 to a solution of [(thf)(5)CaI](+)[BPh4](-) due to a subsequent dismutation. Two modifications with the shapes of needles and cubes crystallize simultaneously. In contrast to this finding, the reaction of [(thf)(5)CaI](+)[AlPh4](-) with 2 yields solvent separated [(Car(Mes)PyCar(Mes))(thf)(2)CaI](+)[AlPh4](-) (5). The Ca-C-NHC bond lengths lie in a typical range of Ca-(CAryl) sigma bonds and represent the shortest Ca-C-NHC bonds known to date. Soluble [(Car(Mes)PyCar(Mes))(thf)Ca(NPh2)(2)] (6) can be prepared via a metathetical approach from 4 and KNPh2 as well as via the addition of 2 to Ca(NPh2)(2) in tetrahydrofuran. The bulkier amido ligands lead to elongated bonds between the calcium center and the ligand 2. Furthermore, the reactions of MI2 (M = Sr, Ba) with 2 yield [(Car(Mes)PyCar(Mes))(thf)(2)MI2] (M = Sr (7), Ba (8)).

  DOI：

  10.1021/acs.organomet.6b00914