bis(pentamethylcyclopentadienyl)boron(III) chloride | 69248-31-3

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: bis(pentamethylcyclopentadienyl)boron(III) chloride
• 英文别名: chlorobis(η1-pentamethylcyclopentadienyl)-borane；(Cp*)2BCl；Bispentamethylcyclopentadienylchloroborane；chloro-bis(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)borane
• CAS: 69248-31-3
• 化学式: C₂₀H₃₀BCl
• 分子量: 316.722
• InChiKey: ZXICBEJWGGQFSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.11
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  bis(pentamethylcyclopentadienyl)boron(III) chloride 、 Dichlor(pentamethylcyclopentadienyl)boran 以 乙醚 、 正己烷 为溶剂， 以<20的产率得到
  参考文献：
  名称：

  Syntheses, structures, and spectroscopic studies of several new classes of compounds having boron-arsenic bonds

  摘要：

  Several new arsinoboranes, wherein boron and arsenic are three coordinate, have been prepared and characterized. They are analogous to B-N and B-P species in which p-p pi-bonding, involving the pnictide lone pair and the empty boron p-orbital, may occur. The main conclusion of these studies is that B-As pi-bonding, although inherently strong, is difficult to achieve because of the larger inversion barrier at arsenic. Nontheless, very electropositive or bulky substituents at arsenic reduce this barrier sufficiently to observe substantial B-As pi-interactions. The compounds studied include [PhB(Cl)As(t-Bu)2]2 (1), PhB{As(t-BU)212 (2), Cp*B(Cl)As(t-Bu)2 (3), (C20H30)BAs(t-Bu)2 (4), Mes2BAsPhLi(THF)3 (5), [Mes2BAsPh] [Li(TMEDA)2] (6), and Mes2BAs(Ph)SiMe3 (7) (Cp* = pentamethylcyclopentadienyl, TMEDA = N,N,N'N'-tetramethylenediamine, Mes = 2,4,6-Me3C6H2). The species 5 and 6 have been reported in a preliminary note. All compounds were characterized by X-ray crystallography and H-1 NMR and B-11 NMR spectroscopy. In addition, 5 and 7 were characterized by variable-temperature H-1 NMR studies.

  DOI：

  10.1021/ja00061a021
• 作为产物：
  描述：

  三甲基(1,2,3,4,5-五甲基环戊二烯基)硅烷 以 二氯甲烷 为溶剂， 生成 bis(pentamethylcyclopentadienyl)boron(III) chloride
  参考文献：
  名称：

  Jutzi, Peter; Krato, Bruno; Hursthouse, Mike, Chemische Berichte, 1987, vol. 120, p. 565 - 574

  摘要：

  DOI：

文献信息

• Group 13 decamethylmetallocenium cations
  作者：Charles L. B. Macdonald、John D. Gorden、Andreas Voigt、Silvia Filipponi、Alan H. Cowley

  DOI：10.1039/b716220k

  日期：——

  and methanide abstraction methods represent viable routes for the preparation of salts of Cp*(2)B(+) and Cp*(2)Al(+), acidolysis of a Cp* group from Cp*(3)Ga is the most reliable method for the synthesis of the analogous gallium cation. Gallocenium cations are less stable than either of the lighter congeneric cations since they prove to be susceptible to decomposition reactions involving the "back-transfer"

  含有13种“金属” B，Al和Ga的十甲基金属alloc阳离子[[C（5）Me（5））（2）M]（+）（或Cp *（2）M（+））的盐具有可以使用多种合成途径制备。Cp *（2）MX类型的前体分子（X = Cl，Br，Me）表现出的结构特征会随中心原子的大小和电负性而显着变化。盐复分解，卤化物提取和甲烷提取方法代表了制备Cp *（2）B（+）和Cp *（2）Al（+）盐，酸解Cp *（3）的可行途径Ga是合成类似镓阳离子最可靠的方法。alloc阳离子比任何一种较轻的同类阳离子都不稳定，因为它们被证明易受涉及“反向转移”的分解反应的影响。来自反阴离子的配体。密度泛函理论（DFT）计算表明，尽管Cp *（2）Ga（+）预计采用的分子结构与Cp *（2）B（+）更为相似，但镓阳离子的电子结构却带有与Cp *（2）Al（+）的相似性更高。
• JUTZI P.; SEUFERT A., J. ORGANOMET. CHEM., 1978, 161, NO 1, C5-C7
  作者：JUTZI P.、 SEUFERT A.

  DOI：——

  日期：——
• Anisotropic ¹¹B and ¹³C NMR Interaction Tensors in Decamethylcyclopentadienyl Boron Complexes
  作者：Robert W. Schurko、Ivan Hung、Siri Schauff、Charles L. B. Macdonald、Alan H. Cowley

  DOI：10.1021/jp020800r

  日期：2002.10.1

  Solid-state double-resonance and triple-resonance C-13, B-11, and H-1 NMR experiments are used to investigate two main group metallocene complexes: the decamethylcyclopentadienylborinium cation, [C-P*B-2](+), and bis(pentamethylcyclopentadienyl)methylborane, C-P*2BMe. The crystal structure for the latter complex is reported herein. A combination of magic-angle-spinning and static B-11H-1} NMR experiments are used to measure B-11 nuclear quadrupole coupling constants (C-Q) and rare instances of anisotropic boron chemical shielding tensors. Boron-11 nuclear quadrupole coupling constants reflect the higher spherical symmetry of [C-P*B-2](+) compared to C-P*2BMe, with C-Q(B-11) = 1.14 MHz in the former and C-Q(B-11) = 4.52 MHz in the latter. Chemical shielding tensor spans are measured for [C-P*B-2](+) and C-P*2BMe as Omega = 73.0 and 146.0 ppm, respectively. Hartree-Fock and hybrid density functional theory (B3LYP) calculations of electric field gradient and chemical shielding tensors are in quantitative agreement with experiment, and are applied to examine the relationships between the anisotropic NMR interaction tensors and the structure and symmetry of these chemically analogous but structurally dissimilar boron complexes. Variable-temperature B-11 MAS NMR, C-13 CPMAS NMR, and C-13/B-11/H-1 CP TRAPDOR NMR experiments are applied to make a preliminary investigation of motion of the C-P* rings Of [C-P*B-2](+).