[((1,5-bis(mercaptoethyl)1,5-diazacyclooctane)Ni)2CoCl](1+) | 175848-84-7

• 英文名称: [((1,5-bis(mercaptoethyl)1,5-diazacyclooctane)Ni)2CoCl](1+)
• 英文别名: [((1,5-bis(mercaptoethyl)1,5-diazacyclooctane)Ni)2CoCl]PF6
• CAS: 175848-84-7
• 化学式: C₂₀H₄₀ClCoN₄Ni₂S₄*F₆P
• 分子量: 821.619
• InChiKey: LKFUJSFHVQFGGD-UHFFFAOYSA-I

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：

  sodium hexaflorophosphate 、 cobalt(II) chloride 、 [1,5-bis(2-mercaptoethyl)-1,5-diazacyclooctane]nickel(II) 以 四氢呋喃 、 甲醇 为溶剂， 以40%的产率得到[((1,5-bis(mercaptoethyl)1,5-diazacyclooctane)Ni)2CoCl](1+)
  参考文献：
  名称：

  Influence of Sulfur Metalation on the Accessibility of the Ni^II/I Couple in [N,N‘-Bis(2-mercaptoethyl)-1,5-diazacyclooctanato]nickel(II):  Insight into the Redox Properties of [NiFe]-Hydrogenase

  摘要：

  A redox model study of [NiFe] hydrogenase has examined a series of five polymetallics based on the metalation of the dithiolate complex [1,5-bis(mercaptoethyl)-1,5-diazacyclooctane]Ni(II) Ni-1. Crystal structures of three polymetallics of the series have been reported earlier: [(Ni-1)(2)Ni]Cl-2, [(Ni-1)(2)FeCl2](2), and [(Ni-1)(3)(ZnCl)(2)]Cl-2. Two are described here: [(Ni-1)(2)Pd]Cl-2 . 2H(2)O crystallizes in the monoclinic system, space group P2(1)/c with cell constants a = 12.212(4) Angstrom, b = 7.642(2) Angstrom, c = 16.625(3) Angstrom, beta = 107.69(2)degrees, V = 1443.230(0) Angstrom(3), Z = 2, R = 0.051, and R(W) = 0.056. [(Ni-1)(2)CoCl]PF6 crystallizes in the triclinic system, space group , with cell constants a = 8.14(2) Angstrom, b = 13.85(2) Angstrom, c = 15.67(2) Angstrom, alpha = 113.59(10)degrees, beta = 101.84(14)degrees, gamma = 94.0(2)degrees, V = 1561.620(0) Angstrom(3), Z = 2, R = 0.072, and R(W) = 0.077. In all Ni-1 serves as a bidentate metallothiolate ligand with a ''hinge'' angle in the range 105-118 degrees and Ni-M distances of 2.7-3.7 Angstrom. The most accessible redox event is shown by EPR and electrochemistry to reside in the N2S2Ni unit and is the N-II/I couple, Charge neutralization of the thiolate sulfurs by metalation can (dependent on the interacting metal) stabilize the Ni-1 state as efficiently as methylation forming a thioether, The implication of these results for the heterometallic active site of [NiFe]hydrogenase as structured from Desulfovibrio gigas (Volbeda, A., et al. Nature, 1995, 373, 580), the generality of the Ni(mu-SR)(2)M hinge structure, and a possible explanation for the unusual redox potentials are discussed.

  DOI：

  10.1021/ic9515968