[(η1:η1-indazolato)(μ-B)Et2]2 | 877177-68-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: [(η1:η1-indazolato)(μ-B)Et2]2
• 英文别名: 2,2,12,12-Tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene；2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene
• CAS: 877177-68-9
• 化学式: C₂₂H₃₀B₂N₄
• 分子量: 372.129
• InChiKey: UPXWSUYNOVZXPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.24
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  17.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  吲唑 、 三乙基硼 以 甲苯 为溶剂， 以80%的产率得到[(η1:η1-indazolato)(μ-B)Et2]2
  参考文献：
  名称：

  Indazolato Derivatives of Boron, Aluminum, and Gallium:  Characterization and Solvent-Dependent Regioisomeric Structures through π−π Interactions in the Solid State

  摘要：

  The complexes [(eta(1): eta(1)-ind)(mu-M)R-2](2) (R = Me, M = Ga (1); R = Me, M = Al (2); R = Et, M = B (3)) were prepared by treatment of indazole with MR3 in toluene. These have dimeric molecular structures, with the indazolato ligands coordinated in a eta(1):eta(1) fashion. In solution, complexes 1 and 2 show a mixture of syn and anti isomers in a 3:5 ratio, respectively; however, in the solid state the anti isomers can be selectively crystallized in toluene and the syn isomers in benzene. These complexes constitute the first examples of organoaluminum and organogallium complexes for which both isomers observed in solution can be selectively crystallized. In contrast with 1 and 2, for boron complex 3 only the anti isomer was observed in solution and in the solid state. Results from theoretical calculations at the B3LYP/6-31G* level and NBO analyses were performed to gain insight into the nature of the metal-ligand bond and into the question of whether pi-pi interactions in the crystal packing play an important role in the molecular structure of the isomer crystallized.

  DOI：

  10.1021/om0506421

文献信息

• Indazolato Derivatives of Boron, Aluminum, and Gallium:  Characterization and Solvent-Dependent Regioisomeric Structures through π−π Interactions in the Solid State
  作者：Sara A. Cortes-Llamas、Julio M. Hernández-Pérez、Minhhuy Hô、Miguel-Ángel Muñoz-Hernández

  DOI：10.1021/om0506421

  日期：2006.1.1

  The complexes [(eta(1): eta(1)-ind)(mu-M)R-2](2) (R = Me, M = Ga (1); R = Me, M = Al (2); R = Et, M = B (3)) were prepared by treatment of indazole with MR3 in toluene. These have dimeric molecular structures, with the indazolato ligands coordinated in a eta(1):eta(1) fashion. In solution, complexes 1 and 2 show a mixture of syn and anti isomers in a 3:5 ratio, respectively; however, in the solid state the anti isomers can be selectively crystallized in toluene and the syn isomers in benzene. These complexes constitute the first examples of organoaluminum and organogallium complexes for which both isomers observed in solution can be selectively crystallized. In contrast with 1 and 2, for boron complex 3 only the anti isomer was observed in solution and in the solid state. Results from theoretical calculations at the B3LYP/6-31G* level and NBO analyses were performed to gain insight into the nature of the metal-ligand bond and into the question of whether pi-pi interactions in the crystal packing play an important role in the molecular structure of the isomer crystallized.