[B-hexamethyl-9-mercuracarborand-3]3 | 173410-95-2

• 英文名称: [B-hexamethyl-9-mercuracarborand-3]3
• 英文别名: B-hexamethyl 9-mercuracarborane-3
• CAS: 173410-95-2
• 化学式: C₁₂H₄₂B₃₀Hg₃
• 分子量: 1112.57
• InChiKey: ZZKWRDAQRRWGIW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [B-hexamethyl-9-mercuracarborand-3]3 、 双(三苯基正膦基)氯化铵 以 二氯甲烷 为溶剂， 以97%的产率得到
  参考文献：
  名称：

  Octahedral Coordination of Halide Ions (I^-, Br^-, Cl^-) Sandwich Bonded with Tridentate Mercuracarborand-3 Receptors

  摘要：

  The "anti-crown" B-hexamethyl 9-mercuracarborand-3 (1) was shown to complex halide ions (I-, Br-, Cl-) in an eta (3)-sandwich fashion. Symmetry-allowed interactions of the filled halide ion p-orbitals and the corresponding empty mercury p-orbitals result in three equivalent p(Hg)-p(halide)-p(Hg) three-center two-electron bonds and a sandwich structure. The molecular structures of [Li . (H2O)(4)][1(2).I]. 2CH(3)CN, MePPh3[1(2). Br].((CH3)(2)CO)(2). (H2O)(2), and PPN[1(2). Cl] were determined by single-crystal X-ray diffraction studies. Compound [Li . (H2O)4][1(2).1]. 2CH(3)CN crystallized in the triclinic space group P (1) over bar, a = 13.312(8) Angstrom, b = 13.983(9) Angstrom, c = 13.996(9) Angstrom, alpha = 61.16(2), beta = 82.34(2), gamma = 86.58(2), V = 4365(2) Angstrom (3)(,) Z = 1, R = 0.063, and R-w = 0.171. Compound MePPh3[1(2). Br].((CH3)(2)CO)(2). (H2O)(2) crystallized in the monoclinic space group C2/c, a = 24.671(8) Angstrom, b = 17.576(6) Angstrom, c = 26.079(8) Angstrom, beta = 106.424(6), V = 10847(6) Angstrom (3), Z = 8, R = 0.0607, and R-w = 0.1506. Compound PPN[1(2). Cl] crystallized in the monoclinic space group C2/m, a = 37.27(2) Angstrom, b = 29.25(1) Angstrom, c = 10.990(4) Angstrom, beta = 100.659(7), V = 11774(8) Angstrom3, Z = 4, R = 0.0911, and R-w = 0.2369.

  DOI：

  10.1021/ja010755l

文献信息

• Octahedral Coordination of an Iodide Ion in an Electrophilic Sandwich
  作者：Hans Lee、Martin Diaz、Carolyn B. Knobler、M. Frederick Hawthorne

  DOI：10.1002/(sici)1521-3773(20000218)39:4<776::aid-anie776>3.0.co;2-v

  日期：2000.2.18