[Ag4(μ4-H)(μ3-Ag)4(Se2P(OiPr)2)6](PF6) | 1205098-46-9

• 英文名称: [Ag4(μ4-H)(μ3-Ag)4(Se2P(OiPr)2)6](PF6)
• CAS: 1205098-46-9
• 化学式: C₃₆H₈₅Ag₈O₁₂P₆Se₁₂*F₆P
• 分子量: 2851.34
• InChiKey: APWWYJIOHCEUOC-UHFFFAOYSA-H

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：

  tetrakis(acetonitrile)silver(I) hexafluorophosphate 、 [NH4][Se2P(OiPr)2] 、 sodium tetrahydroborate 以 四氢呋喃 为溶剂， 以58%的产率得到[Ag4(μ4-H)(μ3-Ag)4(Se2P(OiPr)2)6](PF6)
  参考文献：
  名称：

  Stable Silver(I) Hydride Complexes Supported by Diselenophosphate Ligands

  摘要：

  The first stable structure of silver(l) cluster cations [Ag-8(mu(4)-H){Se2P(OR)(2)}(6)](+) [R = Pr-i, 1; Et, 2] containing Ag(l)-hydride bridges (Ag-mu-H-Ag) in T symmetry was reported. The clusters having an interstitial hydride were composed of an octanuclear silver core in tetracapped tetrahedral geometry, which was inscribed within a Se-12 icosahedron represented by six dialkyl diselenophosphate ligands in a tetra metallic-tetraconnective (mu(2), mu(2)) bonding mode. The presence of hydride was unequivocally corroborated by both H-1 and Ag-109 NMR spectroscopies of which a nonet in the H-1 NMR spectrum for the hydride resonance coupled with a doublet peak observed in the Ag-109 NMR spectrum clearly suggests that eight silver nuclei are equivalent in the NMR time scale and a fast exchange of the positions between the vertex and capping silver atoms in solution must occur. The hypothesis was also supported by a density functional theory (DFT) investigation on a simplified model [Ag-8(H)(Se2PH2)(6)](+), which confirmed that the Ag8H cubic core of T-h symmetry may not be formed as it is energetically highly unfavorable (0.67 eV less stable than the T structure).

  DOI：

  10.1021/ic901408n