[(Cp(t-Bu))2MoH3](BF4] | 793669-55-3

• 英文名称: [(Cp(t-Bu))2MoH3](BF4]
• CAS: 793669-55-3
• 化学式: BF₄*C₁₈H₂₉Mo
• 分子量: 428.173
• InChiKey: FLGITSATUJDDIZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：
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反应信息

• 作为产物：
  描述：

  tetrafluoroboric acid 、 (t-Bu)Cp2MoH2 以 乙醚 为溶剂， 生成 [(Cp(t-Bu))2MoH3](BF4]
  参考文献：
  名称：

  Molybdenocene Trihydride Complexes:  Influence of a [Me₂Si] Ansa Bridge on Classical versus Nonclassical Nature, Stability with Respect to Elimination of Dihydrogen, and Acidity

  摘要：

  Experimental and computational studies on a series of cationic molybdenocene trihydride complexes, namely [Cp2MoH3](+), [(Cp-But)(2)MoH3](+), [Cp*2MoH3](+), and {[Me2Si(C5Me4)(2)]MoH3}(+), demonstrate that the most stable form for the ansa molybdenocene derivative is a nonclassical dihydrogen-hydride isomer, {[Me2Si(C5Me4)(2)]Mo(eta(2)-H-2)(H)}(+), whereas the stable forms for the non-ansa complexes are classical trihydrides, [Cp2Mo(H)(3)](+), [(CPBut)(2)Mo(H)(3)](+), and [Cp*Mo-2(H)(3)](+). In addition to altering the classical versus nonclassical nature of [Cp*2MoH3](+) and {[Me2Si(C5Me4)(2)]Mo(eta(2)-H-2)(H)}(+), the [Me2Si] ansa bridge also markedly influences the stability of the complex with respect to elimination of H-2 and dissociation of H+. Finally, computational studies on {[H2Si(C5H4)(2)]MoH2D}(+) and {[H2Si(C5H4)(2)]MoHD2}(+) establish that deuterium exhibits a greater preference than hydrogen to occupy dihydrogen versus hydride sites.

  DOI：

  10.1021/ja047554c