[(μ-naphthalene-2-thiolato)2Fe2(CO)6] | 1421949-56-5

• 英文名称: [(μ-naphthalene-2-thiolato)2Fe2(CO)6]
• 英文别名: bis(μ-naphthalene-2-thiolatoκ²S:S)bis(tricarbonyliron)；[(μ-naphthalene-2-thiolato)₂Fe₂(CO)₆]
• CAS: 1421949-56-5
• 化学式: C₂₆H₁₄Fe₂O₆S₂
• 分子量: 598.22
• InChiKey: XWBVKNJBWXWCKH-UHFFFAOYSA-L

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：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [(μ-naphthalene-2-thiolato)2Fe2(CO)6] 、 1,2-双(二苯基膦)乙烷 在 十二/十四烷基二甲基氧化胺 作用下， 以 甲苯 为溶剂， 以20%的产率得到[Fe₂(CO)₄(μ-naphthalene-2-thiolate)₂(μ-dppe)]
  参考文献：
  名称：

  二膦-单硫醇盐络合物[Fe2（CO）4（μ-萘-2-硫醇盐）2（μ-dppe）]和[Fe2（CO）4（μ-萘-2-硫醇盐）2（μ -DPEPhos）]

  摘要：

  摘要两种新化合物[Fe2（CO）4（μ-萘-2-硫酸酯）2（μ-dppe）] 1和[Fe2（CO）4（μ-萘-2-硫酸酯）2（μ-DPEPhos）]合成具有螯合膦配体的2，并表征{dppe ＝ 1，2-双（二苯基膦基）乙烷和DPEPhos ＝（Oxydi-2，1-亚苯基）双（二苯基膦）}。通过X射线晶体学证实了配合物1中二膦配体的桥联配位模式。通过电化学研究，进一步评估了配合物1和2作为氢释放反应（HER）的催化剂。配合物1显示出更好的稳定性，而配合物2在酸的存在下降解。

  DOI：

  10.1016/j.ica.2019.119227
• 作为产物：
  描述：

  十二羰基三铁 、 2-萘硫醇 以 四氢呋喃 为溶剂， 反应 1.0h， 以90%的产率得到[(μ-naphthalene-2-thiolato)2Fe2(CO)6]
  参考文献：
  名称：

  Using naphthalene-2-thiolate ligands in the design of hydrogenase models with mild proton reduction overpotentials

  摘要：

  Diiron-carbonyl complexes coupled to naphthalene-2-thiolate ligands, [(mu-naphthalene-2-thiolato)(2)Fe-2(CO)(6)] (1) and [(mu-naphthalene-2-thiolato)(2)Fe-2(CO)(5)PPh3] (2), have been usefully prepared and structurally characterized. As models for the active site of hydrogenase enzymes, these compounds have been examined as electrocatalysts for the reduction of proton to produce molecular hydrogen. In the presence of acetic acid, 1 and 2 catalyze the electrochemical production of molecular hydrogen with mild overpotentials of -0.54 and -0.51 V versus Fc/Fc(+), respectively. The overpotential for compound 1 is 260 mV smaller than that of the analogous compound, [(mu-SPh)(2)Fe-2(CO)(6)]. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.11.001
• 作为试剂：
  描述：

  溶剂黄146 在 [(μ-naphthalene-2-thiolato)2Fe2(CO)6] 作用下， 以 乙腈 为溶剂， 生成 氢气
  参考文献：
  名称：

  Using naphthalene-2-thiolate ligands in the design of hydrogenase models with mild proton reduction overpotentials

  摘要：

  Diiron-carbonyl complexes coupled to naphthalene-2-thiolate ligands, [(mu-naphthalene-2-thiolato)(2)Fe-2(CO)(6)] (1) and [(mu-naphthalene-2-thiolato)(2)Fe-2(CO)(5)PPh3] (2), have been usefully prepared and structurally characterized. As models for the active site of hydrogenase enzymes, these compounds have been examined as electrocatalysts for the reduction of proton to produce molecular hydrogen. In the presence of acetic acid, 1 and 2 catalyze the electrochemical production of molecular hydrogen with mild overpotentials of -0.54 and -0.51 V versus Fc/Fc(+), respectively. The overpotential for compound 1 is 260 mV smaller than that of the analogous compound, [(mu-SPh)(2)Fe-2(CO)(6)]. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.11.001

文献信息

• Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theory
  作者：Indresh Kumar Pandey、Mookan Natarajan、Hemlata Faujdar、Firasat Hussain、Matthias Stein、Sandeep Kaur-Ghumaan

  DOI：10.1039/c7dt04837h

  日期：——

  bulky phosphine ligand in the crystal structure and in calculations. This interaction stabilizes the reduced and protonated forms during electrocatalytic proton reduction in the presence of acetic acid and hinders the rotation of the phosphine ligand. The intramolecular π–π stabilization, the electrochemistry and the mechanism of the hydrogen evolution reaction were investigated using computational approaches

  单取代的复合物[Fe 2（CO）5（μ-萘-2-硫酸酯）2（P（PhOMe- p）3）]是根据[NiFe]和[FeFe]氢化酶的结构原理制备的。据报道该络合物和所有羰基类似物的晶体结构。桥接的萘酚硫醇盐类似于μ-桥接的半胱氨酸氨基酸。萘基之一与晶体结构和计算中的末端庞大的膦配体形成π-π堆积相互作用。这种相互作用使在乙酸存在下的电催化质子还原过程中的还原形式和质子化形式稳定，并阻碍了膦配体的旋转。使用计算方法研究了分子内π-π的稳定性，电化学和析氢反应的机理。