[((3,5-bis(frifluoromethyl)phenyl)3P)Au(2-hexyne)]BF4 | 1220510-27-9

• 英文名称: [((3,5-bis(frifluoromethyl)phenyl)3P)Au(2-hexyne)]BF4
• CAS: 1220510-27-9
• 化学式: BF₄*C₃₀H₁₉AuF₁₈P
• 分子量: 1036.2
• InChiKey: RMQAMSYBLZLBEY-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：
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反应信息

• 作为反应物：
  描述：

  [((3,5-bis(frifluoromethyl)phenyl)3P)Au(2-hexyne)]BF4 以 二氯甲烷-D2 为溶剂， 生成 [((3,5-bis(frifluoromethyl)phenyl)3P)2Au]BF4
  参考文献：
  名称：

  A Phosphine Gold(I) π-Alkyne Complex: Tuning the Metal−Alkyne Bond Character and Counterion Position by the Choice of the Ancillary Ligand

  摘要：

  The intra- and interionic structures of a mononuclear phosphine gold(I) alkyne complex [(PAr3F)Au(2-hexyne)]BF4 [1BF4; Ar-F = 3,5-bis(trifluoromethyl)phenyl] and its analogous complex [(NHC)Au- (2-hexyne)]BF4 [2BF(4); NHC = 1,3-bis(dilsopropylphenyl)imidazol-2-ylidene] have been investigated by combining 1D and 20 multinuclear NMR spectroscopy and density functional theory calculations. It has been found that alkyne in 1BF(4) is depleted of its electron density to a greater extent than that in 2BF(4). This correlates with the Delta delta(C-13) NMR of the carbon carbon triple bond. Instead, 2BF(4) is much more "kinetically stable" than 1BF(4). F-19-H-1 HOESY NMR experiments indicate that the counterion locates close to the gold atom in 1BF(4) (differently from that previously observed in the few other gold(I) ion pairs studied), exactly where the computed Coulomb potential indicates that partial positive charge accumulates.

  DOI：

  10.1021/ic100093n
• 作为产物：
  描述：

  2-已炔 、 [(tris(3,5-bis(trifluoromethyl)phenyl)phosphine)AuCl] 、 silver tetrafluoroborate 以 二氯甲烷-D2 为溶剂， 生成 [((3,5-bis(frifluoromethyl)phenyl)3P)Au(2-hexyne)]BF4
  参考文献：
  名称：

  A Phosphine Gold(I) π-Alkyne Complex: Tuning the Metal−Alkyne Bond Character and Counterion Position by the Choice of the Ancillary Ligand

  摘要：

  The intra- and interionic structures of a mononuclear phosphine gold(I) alkyne complex [(PAr3F)Au(2-hexyne)]BF4 [1BF4; Ar-F = 3,5-bis(trifluoromethyl)phenyl] and its analogous complex [(NHC)Au- (2-hexyne)]BF4 [2BF(4); NHC = 1,3-bis(dilsopropylphenyl)imidazol-2-ylidene] have been investigated by combining 1D and 20 multinuclear NMR spectroscopy and density functional theory calculations. It has been found that alkyne in 1BF(4) is depleted of its electron density to a greater extent than that in 2BF(4). This correlates with the Delta delta(C-13) NMR of the carbon carbon triple bond. Instead, 2BF(4) is much more "kinetically stable" than 1BF(4). F-19-H-1 HOESY NMR experiments indicate that the counterion locates close to the gold atom in 1BF(4) (differently from that previously observed in the few other gold(I) ion pairs studied), exactly where the computed Coulomb potential indicates that partial positive charge accumulates.

  DOI：

  10.1021/ic100093n