thallium hydrotris(3-neopentylpyrazol-1-yl)borate | 143493-66-7

• 英文名称: thallium hydrotris(3-neopentylpyrazol-1-yl)borate
• CAS: 143493-66-7
• 化学式: C₂₄H₄₀BN₆Tl
• 分子量: 627.816
• InChiKey: VHTRMCHZTCPEMS-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：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  thallium hydrotris(3-neopentylpyrazol-1-yl)borate 在 KCl 作用下， 以 乙醚 、 二氯甲烷 、 水 为溶剂， 生成 {(hydrotris(3-neopentylpyrazol-1-yl)borate)(dihydrobis(3,5-dimethylpyrazol-1-yl)borate)nickel}
  参考文献：
  名称：

  Calabrese; Trofimenko, Inorganic Chemistry, 1992, vol. 31, # 23, p. 4810 - 4814

  摘要：

  DOI：
• 作为产物：
  描述：

  3-neopentylpyrazole 以 四氢呋喃 、 水 为溶剂， 生成 thallium hydrotris(3-neopentylpyrazol-1-yl)borate
  参考文献：
  名称：

  Calabrese; Trofimenko, Inorganic Chemistry, 1992, vol. 31, # 23, p. 4810 - 4814

  摘要：

  DOI：

文献信息

• Structural Distortion of the TpCo-L Fragment (Tp = tris(pyrazolyl)borate). Analysis by X-ray Diffraction and Density Functional Theory
  作者：Jennifer L. Detrich、Robert Konečný、William M. Vetter、Douglas Doren、Arnold L. Rheingold、Klaus H. Theopold

  DOI：10.1021/ja9523101

  日期：1996.1.1

  The crystal structures of coordinatively unsaturated [(Tp(Np)CO)(2)(mu-N-2)] and Tp(Np)Co(CO) show ''bent'' molecules, in which the fourth ligand (N-2, CO) is bent away from the pseudo-threefold axis of the TpCo-moiety by 27-38 degrees. Magnesium reduction of Tp(t-Bu,Me)Co(CO) yielded [Tp(t-Bu,Me)Co(mu-CO)]Mg-2(THF)(4) which was also structurally characterized; the reduced carbonyl is ''linear''. Extended Huckel theory (EHT) and density functional theory (DFT) have been used to analyze the electronic structures and structural preferences of the TpCo-L fragment with L = CO (Co-1, d(8)), COLi (Co-0, d(9)), and I (Co-II, d(7)). The actual and theoretical structure determinations were in good agreement. Based on these results we suggest that d(8) TpCo-L complexes and, by analogy, isoelectronic CpM-L complexes assume ''bent'' structures.