closo-2,1-PCB8H9 | 439860-80-7

• 英文名称: closo-2,1-PCB8H9
• 英文别名: 2,1-PC8H9
• CAS: 439860-80-7
• 化学式: CH₉B₈P
• 分子量: 138.544
• InChiKey: FHNOHRDWRYLXTC-UHFFFAOYSA-N

计算性质

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

反应信息

• 作为产物：
  描述：

  arachno-{CB8H14} 、 三氯化磷 在 1,8-Dimethylamino naphthalene 作用下， 以 二氯甲烷 为溶剂， 以35%的产率得到closo-2,1-PCB8H9
  参考文献：
  名称：

  Two Isomeric Phosphacarboranes 2,1- and 6,1-PCB₈H₉, the First Representatives of the 10-Vertex closo Phosphacarborane Series

  摘要：

  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.

  DOI：

  10.1021/ic020047g

文献信息

• Chemistry related to cluster-borane analogues of the cyclopentadienide anion and ferrocene: New developments
  作者：Bohumil Štı́br

  DOI：10.1016/j.jorganchem.2005.01.046

  日期：2005.6

  preparation of “half- and full-sandwich” complexes [CpFeE3B8H8] and [Fe(E3B8H8)2], respectively – analogues of ferrocene. Developments in this area of cluster-borane chemistry that include recent results in the synthesis and Fe-complexation reactions of 11-vertex tricarbaboranes (tricarbollides), phosphadicarbollides, and diphosphacarbollides are the subject of this work.

  介绍了环戊二烯阴离子（Cp）和二茂铁的簇硼烷类似物。到目前为止，已分离并表征的Cp的类似物是具有一般结构[ nido -E 3 B 8 H 8 ] -（其中E = CH或P及其组合）的11个顶点的三异戊二烯，其分子包含一个开放的五角形的脸。这些阴离子被用作制备“半三明治和全三明治”复合物[CpFeE 3 B 8 H 8 ]和[Fe（E 3 B 8 H 8）2的有效配体。]分别–二茂铁的类似物。这项工作的主题是簇硼烷化学领域的发展，其中包括11顶点三碳硼烷（tricarbollides），phosphadicarbollides和diphosphacarbollides的合成和Fe络合反应的最新结果。
• Diphosphacarbollide Analogues of the C₅H₅^- Anion:  Isolation of the <i>n</i><i>ido</i>-Di- and Triphosphacarboranes 7,8,9-P₂CB₈H₁₀, [7,8,9-P₂CB₈H₉]^-, [7,8,10-P₂CB₈H₉]^-, and 7,8,9,10-P₃CB₇H₈
  作者：Mario Bakardjiev、Josef Holub、Bohumil Štíbr、Drahomír Hnyk、Bernd Wrackmeyer

  DOI：10.1021/ic048232c

  日期：2005.8.1

  re-protonation. Thermal rearrangement of anion 2(-) (Na(+) salt) at 350 degrees C for 2 h produced the isomeric [nido-7,8,10-P(2)CB(8)H(9)](-) (5(-)()) anion, which was isolated as a PPh(4)(+) salt (yield 86%). Multinuclear ((1)H, (11)B, (31)P, and (13)C), two-dimensional [(11)B-(11)B] COSY, (1)H(11)B(selective)}, (1)H(31)P(selective)}, and gradient-enhanced ([(1)H-(13)C] HSQC) magnetic resonance

  用Arachno-4-CB（8）H（14）（1）在CH（2）Cl（ 2），然后将反应混合物水解，导致分离出11个顶点的二磷碳氨基硼烷nido-7,8,9-P（2）CB（8）H（10）（2）（收率34％），主要产品。从该反应中分离出的其他产物是phosphacarboranes nido-7,8,9,10-P（3）CB（7）H（8）（3）（收率5％）和closo-2,1-PCB（8） H（9）（4）（产率15％）。化合物2可通过PS在CH（2）Cl（2）或NaH在乙醚中的去质子化作用得到[nido-7,8,9-P（2）CB（8）H（9）]（-）（ 2（-）（））阴离子，在重质子化后可返回原始化合物2。阴离子2（-）（Na（+）盐）在350摄氏度下热重排2小时，产生了异构体[nido-7,8,10-P（2）CB（8）H（9）]（-） （5（-）（））阴离子，分离为PPh（4）（+）盐（收率86
• Recent developments in the chemistry of the nine-vertex monocarbaboranes
  作者：Bohumil Štı́br、Bernd Wrackmeyer

  DOI：10.1016/s0022-328x(02)01328-1

  日期：2002.9

  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.