closo-6,1-PCB8H9 | 439860-81-8

• 英文名称: closo-6,1-PCB8H9
• 英文别名: 6,1-PC8H9
• CAS: 439860-81-8
• 化学式: CH₉B₈P
• 分子量: 138.544
• InChiKey: STNNBSHUYHVOQJ-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

• 作为产物：
  描述：

  7-CB8H12 、 三氯化磷 在 Proton Sponge 作用下， 以 二氯甲烷 为溶剂， 生成 closo-6,1-PCB8H9
  参考文献：
  名称：

  Recent developments in the chemistry of the nine-vertex monocarbaboranes

  摘要：

  A short review is presented on the routes to the synthesis of the nine-vertex monocarbaboranes arachno-4-CB(8)H(14) and nido-1-CB(8)H(12) 12, which now have become very important starting materials for the preparation of a family of 'smaller-cage' seven-, eight-, and nine-vertex closo monocarbaborane anions [2-CB(6)H(7)](-), [1-CB(7)H(8)](-), and [4-CB(8)H(9)](-). These anions exhibit high stability and have a good chance to become new candidates for weakly coordinated anion chemistry. Discussed are also reactions leading new families of phosphamonocarbaboranes that contain one, two, and three phosphorus atoms in the cage. These compounds, namely closo-2,1-PCB(8)H(9), closo-6,1-PCB(8)H(9), nido-7,8,9-P(2)CB(8)H(10), and nido-6,7,8,9,10-P(3)CB(7)H(8), are structural analogues of the corresponding carboranes and are likely to exhibit similar chemical behavior. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(02)01328-1

文献信息

• Two Isomeric Phosphacarboranes 2,1- and 6,1-PCB₈H₉, the First Representatives of the 10-Vertex <i>c</i><i>loso</i> Phosphacarborane Series
  作者：Josef Holub、Mario Bakardjiev、Bohumil Štíbr、Drahomír Hnyk、Oleg L. Tok、Bernd Wrackmeyer

  DOI：10.1021/ic020047g

  日期：2002.6.1

  The reaction between arachno-4-CB8H14 and PCl3 in the presence of PS (PS = proton sponge = 1,8-dimethylamino naphthalene) (dichloromethane, rt, 24 h) produced the neutral phosphacarborane closo-2,1-PCB8H9 (35% yield), while a similar reaction of nido-1-CB8H12 gave the isomeric compound closo-6,1 -PCB8H9 (27% yield). The structures of both compounds were derived on the basis of the combined ab initio/GIAO/NMR (H-1, B-11, C-13) approach. The optimized structures at a correlated level of theory (MP2) with 6-31G* basis set were used as a basis for calculations of the 1113 and C-13 chemical shifts at GIAO-SCF/II and GIAO-MP2/II, the latter showing excellent agreement with experimental data.