[(μ-1,2-ethanedithiolato)Fe2((13)CO)6] | 1043884-22-5

• 英文名称: [(μ-1,2-ethanedithiolato)Fe2((13)CO)6]
• 英文别名: (μ-edt)[Fe((13)CO)3]4
• CAS: 1043884-22-5
• 化学式: C₈H₄Fe₂O₆S₂
• 分子量: 377.876
• InChiKey: UBNWMSIKOWCZNS-YPONEHKISA-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

• 作为产物：
  描述：

  μ-(1,2-ethanedithilato)diironhexacarbonyl 、 C13取代的一氧化碳 以 not given 为溶剂， 生成 [(μ-1,2-ethanedithiolato)Fe2((13)CO)6]
  参考文献：
  名称：

  Fe-Only 氢化酶活性位点模型的坐标球灵活性：分子内和分子间双原子配体交换的研究

  摘要：

  一系列双核配合物，(mu-SRS)Fe(2)(CO)(6) (R = -CH(2)CH(2)-, -CH(2)CH(2)CH(2)-, -CH(2)-C(6)H(4)-CH(2)-；分别为 edt、pdt 和 o-xyldt) 已检查可能与与 Fe 活性位点的结构相似性有关的特定特征- 只有氢化酶。变温质子 NMR 研究显示 (mu-pdt)Fe(2)(CO)(6) 中铁-二硫代环己烷单元的流动性，而 (mu-o-xyldt)Fe(2)(CO)(6) ) 复合，桥是固定的。温度相关 (13) C NMR 光谱研究建立分子内 CO 站点交换本地化在所有配合物中的离散 Fe(CO)(3) 单位上，这受 mu-SRS 单位的空间效应影响。分子间 CO/CN(-) 配体交换反应的动力学研究在连续步骤中建立缔合或 I(a) 机制以形成双氰基二阴离子，(mu-SRS)[Fe(CO)(2)(CN)](2)(=)

  DOI：

  10.1021/ja003147z

文献信息

• Precursors to [FeFe]-Hydrogenase Models: Syntheses of Fe₂(SR)₂(CO)₆ from CO-Free Iron Sources
  作者：Phillip I. Volkers、Christine A. Boyke、Jinzhu Chen、Thomas B. Rauchfuss、C. Matthew Whaley、Scott R. Wilson、Haijun Yao

  DOI：10.1021/ic800601k

  日期：2008.8.4

  dithiolato carbonyls that do not require preformed iron carbonyls. The reaction of FeCl 2, Zn, and Q 2S 2C n H 2 n (Q (+) = Na (+), Et 3NH (+)) under an atmosphere of CO affords Fe 2(S 2C n H 2 n )(CO) 6 ( n = 2, 3) in yields >70%. The method was employed to prepare Fe 2(S 2C 2H 4)( (13)CO) 6. Treatment of these carbonylated mixtures with tertiary phosphines, instead of Zn, gave the ferrous species Fe 3(S

  该报告描述了不需要预先形成的羰基铁的二硫醇羰基铁的路线。FeCl 2、Zn 和 Q 2S 2C n H 2 n (Q (+) = Na (+), Et 3NH (+)) 在 CO 气氛下反应生成 Fe 2(S 2C n H 2 n )( CO) 6 ( n = 2, 3) 的产率 > 70%。该方法用于制备 Fe 2(S 2C 2H 4)( (13)CO) 6。用叔膦代替 Zn 处理这些羰基化混合物，得到亚铁物质 Fe 3(S 2C 3H 6) 3(CO) ) 4(PR 3) 2，对于R = Et、Bu 和Ph。与相关的络合物Fe 3(SPh) 6(CO) 6 一样，这些化合物由三个相连的共面八面体中心的线性排列组成。省略膦但使用过量的二硫醇，我们获得了相关的混合价三铁物质 [Fe 3(S 2C n H 2 n ) 4(CO) 4] (-)。高度还原的全亚铁物质 [Fe 3(S 2C n H
• Vibrational Analysis of the Model Complex (μ-edt)[Fe(CO)₃]₂and Comparison to Iron-Only Hydrogenase: The Activation Scale of Hydrogenase Model Systems
  作者：Mary Grace I. Galinato、C. Matthew Whaley、Nicolai Lehnert

  DOI：10.1021/ic9022135

  日期：2010.4.5

  Research on simple [FeFe] hydrogenase model systems of type (mu-S2R)[Fe(CO)(3)](2) (R = C2H4 (edt), C3H6 (pdt)) which have been shown to function as robust electrocatalysts for proton reduction, provides a reference to understand the electronic and vibrational properties of the active site of [FeFe] hydrogenases and of more sophisticated model systems. In this study, the solution and solid state Raman spectra of (mu-edt)[Fe(CO)(3)](2) and of the corresponding (CO)-C-13-labeled complex are presented and analyzed in detail, with focus on the v(C=O) and v(Fe-CO)/delta(Fe-C=0) vibrational regions. These regions are specifically important as vibrations involving CO ligands serve as probes for the "electron richness" of low-valent transition metal centers and the geometric structures of the complexes. The obtained vibrational spectra have been completely assigned in terms of the v(C=O), v(Fe-CO), and (5(Fe-C=0) modes, and the force constants of the important C=O and Fe-CO bonds have been determined using our Quantum Chemistry Centered Normal Coordinate Analysis (QCC-NCA). In the 400-650 cm(-1) region, fifteen mixed v(Fe-CO)/delta(Fe-C=0) modes have been identified. The most prominent Raman peaks at 454, 456, and 483 cm(-1) correspond to a combination of v(Fe-CO) stretching and delta(Fe-C=O) linear bending modes. The less intense peaks at 416 cm(-1) and 419 cm(-1) correspond to pure delta(Fe-C=0) linear bends. In the v(C=O) region, the v(C=O) normal modes at lower energy (1968 and 1964 cmT1) are almost pure equatorial (eq) v(C=O)eqstretching vibrations, whereas the remainin9 four v(C=0) normal modes show dominant (C=O)(eq) (2070 and 1961 cm=(-1)) and (C=O)ax (2005 and 1979 cm T'; ax = axial) contributions. Importantly, an inverse correlation between the f(C=O)(ax/eq) and f(Fe CO)(ax/eq) force constants is obtained, in agreement with the idea that the Fe(I) CO bond in these types of complexes is dominated by pi-backdonation. Compared to the reduced form of [FeFe] hydrogenase (H-red), the v(C=O) vibrational frequencies of (mu-edt)[Fe(CO)(3)](2) are higher in energy, indicating that the dinuclear iron core in (p-edt)[Fe(CO)(3)](2) is less electron rich compared to H-red in the actual enzyme. Finally, quantum yields for the photodecomposition of (mu-edt)[Fe(CO)(3)](2) have been determined.