(Fe2(μ-O2CAr(Tol))2(THF)2Br2) | 438451-36-6

• 英文名称: (Fe2(μ-O2CAr(Tol))2(THF)2Br2)
• 英文别名: (Fe2(μ-2,6-di(p-tolyl)benzoate)2(THF)2Br2)
• CAS: 438451-36-6
• 化学式: C₅₀H₅₀Br₂Fe₂O₆
• 分子量: 1018.45
• InChiKey: WRNYOGPNSCZDRP-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
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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：

  2,6-双(4-甲基苯基)苯甲酸 以 四氢呋喃 为溶剂， 生成 (Fe2(μ-O2CAr(Tol))2(THF)2Br2)
  参考文献：
  名称：

  Modeling Dioxygen-Activating Centers in Non-Heme Diiron Enzymes:  Carboxylate Shifts in Diiron(II) Complexes Supported by Sterically Hindered Carboxylate Ligands

  摘要：

  General synthetic routes are described for a series of diiron(II) complexes supported by sterically demanding carboxylate ligands 2,6-di(p-tolyl)benzoate ((ArCO2-)-C-Tol) and 2,6-di(4-fluorophenyl)benzoate (Ar4-FPhCO2-). The interlocking nature of the m-terphenyl units in self-assembled [Fe-2(mu-O2CArTol)(2)(O2CArTol)(2)L-2] (L = C5H5N (4); 1-Melm (5)) promotes the formation of coordination geometries analogous to those of the non-heme diiron cores in the enzymes RNR-R2 and Delta9D. Magnetic susceptibility and Mossbauer studies of 4 and 5 revealed properties consistent with weak antiferromagnetic coupling between the high-spin iron(II) centers. Structural studies of several derivatives obtained by ligand substitution reactions demonstrated that the [Fe-2(O2CAr')(4)L-2] (Ar' = Ar-Tol; Ar4-FPh) module is geometrically flexible. Details of ligand migration within the tetracarboxylate diiron core, facilitated by carboxylate shifts, were probed by solution variable-temperature F-19 NMR spectroscopic studies of [Fe-2(mu-O2CAr4-FPh)(2)(O2CAr4-FPh)(2)(THF)(2)] (8) and [Fe-2(mu-O2CAr4-FPh)(4)(4-(BuC5H4N)-Bu-1)(2)] (12). Dynamic motion in the primary coordination sphere controls the positioning of open sites and regulates the access of exogenous ligands, processes that also occur in non-heme diiron enzymes during catalysis.

  DOI：

  10.1021/ic020186y