BH(1,1,3,3,5,5,7,7-octaethyl-s-hydrindacen-4-yl(-H)) | 1231775-13-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: BH(1,1,3,3,5,5,7,7-octaethyl-s-hydrindacen-4-yl(-H))
• CAS: 1231775-13-5
• 化学式: C₂₈H₄₅B
• 分子量: 392.476
• InChiKey: FYYGEXBVVWTJIT-MUUNZHRXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  Li2(thf)2B2H2(1,1,3,3,5,5,7,7-octaethyl-s-hydrindacen-4-yl)2 在 BrCH₂CH₂Br 作用下， 以 苯 为溶剂， 生成 BH(1,1,3,3,5,5,7,7-octaethyl-s-hydrindacen-4-yl(-H))
  参考文献：
  名称：

  A Stable Doubly Hydrogen-Bridged Butterfly-Shaped Diborane(4) Compound

  摘要：

  In contrast to the common multiple bonding between carbon atoms, multiply bonded boron compounds have still been a synthetic challenge due to the electron deficiency of boron. We now report that a stable doubly hydrogen-bridged diborane(4), EindB(mu-H)(2)BEind, is produced by the two-electron oxidation of a hydrogen-substituted diborane(4) dianion [Li+(thf)](2)[Eind(H)BB(H)Eind](2-) where Eind denotes the 1,1,3,3,5,5,7,7-octaethyl-s-hydrindacen-4-yl. The X-ray crystallography reveals a short B-B distance of 1.4879(7) angstrom in comparison with the normal B-B single bond length (1.72 angstrom), the presence of two hydrogen atoms bridged perpendicular to the B-B bond with a butterfly shape having a dihedral angle of the two BHB triangles of 113(1)degrees, and a linear geometry around the B-B bond with a C-B-B bond angle of 178.92(4)degrees. These structural data, experimental electron density analysis, and computational studies confirm the 3-fold bonding (a sigma and two pi-like bonds) between the two boron atoms incorporating the two bridging hydrogen atoms.

  DOI：

  10.1021/ja102913g