[N,N'-bis-(2'-methyl-2'-mercaptopropyl)-1-thia-4,7-diazacyclononane(-2H)]FeCl | 407609-63-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻嗪类
• 英文名称: [N,N'-bis-(2'-methyl-2'-mercaptopropyl)-1-thia-4,7-diazacyclononane(-2H)]FeCl
• 英文别名: (4,7-bis(2'-methyl-2'-mercaptopropyl)-1-thia-4,7-diazacyclononane
• CAS: 407609-63-6
• 化学式: C₁₄H₂₈N₂S₃*Cl*Fe
• 分子量: 411.888
• InChiKey: NUEJBCKLENRNFF-UHFFFAOYSA-K

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：

  tetrabutylammonium tetrachloroferrate(III) 、 4,7-bis(2'-methyl-2'-mercaptopropyl)-1-thia-4,7-diazacyclononane 在 Et₃N 作用下， 以 乙醇 为溶剂， 生成 [N,N'-bis-(2'-methyl-2'-mercaptopropyl)-1-thia-4,7-diazacyclononane(-2H)]FeCl 、 di-tetra-n-butylammonium octachloro-tetra(μ3-oxo)-tetra(μ4-oxo)-icosa(μ2-ethoxo)-tetradecairon(III)
  参考文献：
  名称：

  Synthesis and structure of the tetradeca-iron(III) oxide–alkoxide cluster [Bu4N]2[Fe14O8(OCH2CH3)20Cl8]

  摘要：

  The iron(III) oxide-alkoxide cluster, di-tetra-n-butylammonium octachloro-tetra(mu(3)-oxo)-tetra(mu(4)-oxo)- icosa(mu(2)-ethoxo)-tetradeca-iron(III), has been isolated and its X-ray crystal structure determined. (C) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2006.07.027

文献信息

• Substrate Binding Preferences and p<i>K</i>_aDeterminations of a Nitrile Hydratase Model Complex: Variable Solvent Coordination to [(bmmp-TASN)Fe]OTf
  作者：Martin G. O’Toole、Brian Bennett、Mark S. Mashuta、Craig A. Grapperhaus

  DOI：10.1021/ic802180d

  日期：2009.3.2

  The five-coordinate iron-dithiolate complex (N,N'-4,7-bis-(2'-methyl-2'-mercatopropyl)-1-thia-4,7-diazacyclononane)iron(III), [LFe](+), has been isolated as the triflate salt from reaction of the previously reported LFeCl with thallium triflate. Spectroscopic characterization confirms an S = 1/2 ground state in non-coordinating solvents with room temperature mu(eff) = 1.78 mu(B) and electron paramagnetic resonance (EPR) derived g-values of g(1) = 2.04, g(2) = 2.02 and g(3) = 2.01. [LFe](+) binds a variety of coordinating solvents resulting in six-coordinate complexes [LFe-solvent](+). In acetonitrile the low-spin [LFe-NCMe](+) (g(1) = 2.27, g(2) = 2.18, and g(3) = 1.98) is in equilibrium with [LFe](+) with a binding constant of K-eq = 4.7 at room temperature. Binding of H2O, DMF, methanol, DMSO, and pyridine to [LFe]+ yields high-spin six-coordinate complexes with EPR spectra that display significant strain in the rhombic zero-field splitting term E/D. Addition of 1 equiv of triflic acid to the previously reported diiron species (LFe)(2)O results in the formation of [(LFe)(2)OH]OTf, which has been characterized by X-ray crystallography. The aqueous chemistry of [LFe](+) reveals three distinct species as a function of pH: [LFe-OH2](+), [(LFe)(2)OH]OTf, and (LFe)(2)O. The pK(a) values for [LFe-OH2](+) and [(LFe)(2)OH]OTf are 5.4 +/- 0.1 and 6.52 +/- 0.05, respectively.
• First {Fe−NO}⁶ Complex with an N₂S₃Fe−NO Core as a Model of NO-Inactivated Iron-Containing Nitrile Hydratase. Are Thiolates and Thioethers Equivalent Donors in Low-Spin Iron Complexes?
  作者：Craig A. Grapperhaus、Apurba K. Patra、Mark S. Mashuta

  DOI：10.1021/ic015629x

  日期：2002.3.1

  The spectroscopic and structural properties of [(bmmp-TASN)FeNO]BPh4 (1) (bmmp-TASN = 4,7-bis(2'-methyl-2'-mercaptopropyl)-1-thia-4,7-diazacyclononane) have been determined and are compared with the nitric oxide inactivated form of iron-containing nitrile hydratase, NHase(dark). [(bmmp-TASN)FeNO]BPh4 is prepared from the addition of NO to (bmmp-TASN)FeCl followed by addition of sodium tetraphenylborate. [(bmmp-TASN)FeNO]BPh4 crystallizes from acetonitrile-methanol solutions upon ether vapor diffusion as dark blue plates in the monoclinic space group P2(1)/c with a = 11.9521(14) (A) over circle, b = 11.3238(13) (A) over circle, c = 26.624(3) (A) over circle, beta = 98.280(2)degrees, and Z = 4. The upsilon(NO) stretching frequency of 1856 cm(-1) and the Mossbauer parameters, delta = 0.06 mm/s and DeltaE(q) = 1.75 mm/s, compare favorably with those of NHase(dark). The similarities of the iron-sulfur bond distances to the thiolate, 2.284(2) (A) over circle and 2.291(2) (A) over circle, versus thioether, 2.285(2) (A) over circle, are attributed to the low-spin configuration of the iron. The relationship between this structural observation and the spectroscopic properties of the complex are discussed.