[(acetonitrile)(peroxo)(N,N'-dimethyl-N,N'-bis(2-pyridylmethyl)-1,2-diaminoethane)iron(III)] | 853889-11-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [(acetonitrile)(peroxo)(N,N'-dimethyl-N,N'-bis(2-pyridylmethyl)-1,2-diaminoethane)iron(III)]
• 英文别名: [Fe(N,N'-dimethyl-N,N'-bis(2-pyridylmethyl)-1,2-diaminoethane)(acetonitrile)(OOH)](2+)；[[N,N'-dimethyl-N,N'-bis(2-pyridylmethyl)-1,2-diaminoethane]Fe(MeCN)(OOH)](2+)；[(BPMEN)Fe(MeCN)(OOH)](2+)
• CAS: 853889-11-9
• 化学式: C₁₈H₂₆FeN₅O₂
• 分子量: 400.284
• InChiKey: LQXCEKBXSBYBHA-UHFFFAOYSA-M

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：

  [bis(acetonitrile)(N,N'-dimethyl-N,N'-bis(2-pyridylmethyl)-1,2-diaminoethane)iron(II)] perchlorate 、 双氧水 以 二氯甲烷 、 乙腈 为溶剂， 生成 [(acetonitrile)(peroxo)(N,N'-dimethyl-N,N'-bis(2-pyridylmethyl)-1,2-diaminoethane)iron(III)] 、 [(peroxo)(N,N'-dimethyl-N,N'-bis(2-pyridylmethyl)-1,2-diaminoethane)aquairon(III)]
  参考文献：
  名称：

  The nature of active species in catalytic systems based on non-heme iron complexes, hydrogen peroxide, and acetic acid for selective olefin epoxidation

  摘要：

  The catalytic systems [(BPMEN)Fe-II(CH3CN)(2)](ClO4)(2)/H2O2/CH3OOH and [(TPA)Fe-II(CH3CN)(2)](ClO4)(2)/H2O2/CH3OOH, where BPMEN = N,N'-dimethyl-N,N'-bis(2-pyridylmethyl)-1,2-diaminoethane and TPA = tris(2-pyridylmethyl)amine, provide selective olefin epoxidation. Proton NMR studies showed that the mononuclear iron(IV) oxo complexes [(L)Fe-IV=O](2+), with L = BPMEN or TPA, are present in the cited catalytic systems. These intermediates are the decomposition products of the acylperoxo complexes [(L)Fe-III-O3CCH3](2+). Such a complex was observed by the H-2 NMR technique at low temperatures. The [(L)Fe-IV=O](2+) and [(L)Fe-V=O](3+) oxo complexes are possible active species in the studied catalytic systems.

  DOI：

  10.1134/s0023158408030099

文献信息

• EPR, ¹H and ²H NMR, and Reactivity Studies of the Iron–Oxygen Intermediates in Bioinspired Catalyst Systems
  作者：Oleg Y. Lyakin、Konstantin P. Bryliakov、Evgenii P. Talsi

  DOI：10.1021/ic200088e

  日期：2011.6.20

  following intermediates have been observed: [(L)FeIII(OOR)(S)]2+, [(L)FeIV═O(S)]2+ (L = BPMEN or TPA, R = H or tBu, S = CH3CN or H2O), and the iron–oxygen species 1c (L = BPMEN) and 2c (L = TPA). It has been shown that 1c and 2c directly react with cyclohexene to yield cyclohexene oxide, whereas [(L)FeIV═O(S)]2+ react with cyclohexene to yield mainly products of allylic oxidation. [(L)FeIII(OOR)(S)]2+

  配合物[（BPMEN）Fe II（CH 3 CN）2 ]（ClO 4）2（1，BPMEN = N，N'-二甲基-N，N'-双（2-吡啶基甲基）-1,2-二氨基乙烷）和[（TPA）Fe II（CH 3 CN）2 ]（ClO 4）2（2，TPA =三（2-吡啶基甲基）胺）是用于烃类生物启发性氧化的最佳非血红素铁基催化剂。使用EPR以及1 H和2 H NMR光谱，在催化剂体系中形成的铁-氧中间体1，2 / H 2 ö 2 ; 1，2 / H 2 ö 2 / CH 3 COOH; 1，2 / CH 3 CO 3 H; 1，2 /米-CPBA; 1，2 / PhIO; 1，2 /吨BuOOH; 和1，2 /吨BuOOH / CH 3 COOH进行了研究（米-CPBA是米-氯过苯甲酸）。以下中间体已经观察到：[（L）的Fe III（OOR）（S）] 2 +，[（L）的Fe IV = O（S）] 2+（L