[iron(II)(η5-C5H5)(CO)2(1-methylimidazole)](BF4) | 1386412-75-4

• 英文名称: [iron(II)(η5-C5H5)(CO)2(1-methylimidazole)](BF4)
• CAS: 1386412-75-4
• 化学式: BF₄*C₁₁H₁₁FeN₂O₂
• 分子量: 345.872
• InChiKey: BTSGLLWQGCKYIH-UHFFFAOYSA-N

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：

  N-甲基咪唑 、 [Cp(CO)2Fe(OEt)2]BF4 以 二氯甲烷 为溶剂， 以90%的产率得到[iron(II)(η5-C5H5)(CO)2(1-methylimidazole)](BF4)
  参考文献：
  名称：

  Reactions of N-heterocyclic ligands with substitutionally labile organometallic complexes, [(η5-C5R5)Fe(CO)2E]BF4

  摘要：

  The ether complexes [Cp(CO)(2)Fe(OEt2)]BF4 (Cp = eta(5)-C5H5) (1) and [Cp*(CO)(2)Fe(THF)]BF4 (Cp* = eta(5)-C-5(CH3)(5)) (2) react with 1,3,5,7-tetraazaadamantane (HMTA) to give stable water-soluble dinuclear complexes [{(eta(5)-C5R5)(CO)(2)Fe}(2)(mu-HMTA)](BF4)(2) (R = H; R = CH3) and mononuclear complexes [(eta(5)-C5R5)(CO)(2)Fe(HMTA)]BF4 (R = H; R = CH3). The reaction of 1 with 1,4-diazabicyclo[2.2.2]octane (DABCO) gave good yields of the dinuclear and mononuclear complexes, [{Cp(CO)(2)Fe}(2)(mu-DABCO)](BF4)(2) (6a) and [Cp(CO)(2)Fe(DABCO)]BF4 (6b), respectively, depending on reagent ratios. Similar reactions with 2 gave very low yields of the mononuclear complex [Cp*(CO)(2)Fe(DABCO)]BF4 (6c) as the only product. The reactions of [Cp(CO)(2)Fe(HMTA)]BF4 (3b) and [Cp*(CO)(2)Fe(HMTA)]BF4 (4b) with NaBPh4 in acetone proceeded smoothly at room temperature to give the corresponding BPh4- salts. Reaction of 4b with 1 at room temperature gave the dinuclear complex [{Cp(CO)(2)Fe}(2)(mu-HMTA)](BF4)(2) (3a) as the major product, while the same reaction conducted at 0 degrees C led to the unstable mixed ligand complex [{Cp(CO)(2)Fe}(mu-HMTA) {Fe(CO)(2)Cp*}](BF4)(2). The reactions of 1 and 2 with 1-methylimidazole (1-meIm) gave high yields of [(eta(5)-C5R5)(CO)(2)Fe(1-meIm)]BF4 (R = H (7); R = CH3 (8)), of which the NMR, IR and single crystal X-ray studies reveal the coordination of 1-methylimidazole to be via the 'pyridine nitrogen' of the imidazole ring. Single-crystal X-ray diffraction studies reveal that compounds 3a and 8 crystallize in the orthorhombic P2(1)2(1)2(1) and Pna2(1) space groups, respectively. Compound 7 however, crystallized in the monoclinic P2(1)/c space group with three independent molecular cations and anions each in the asymmetric unit. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2012.04.003