[Mn8O4((CH3)3CCO2)10(1,1,1-tris(hydroxymethyl)ethane(-3H))2(pyridine)2] * acetonitrile | 817562-08-6

• 英文名称: [Mn8O4((CH3)3CCO2)10(1,1,1-tris(hydroxymethyl)ethane(-3H))2(pyridine)2] * acetonitrile
• CAS: 817562-08-6
• 化学式: C₂H₃N*C₇₀H₁₁₈Mn₈N₂O₃₀
• 分子量: 1948.26
• InChiKey: QDEGZRFDJIPTCW-UHFFFAOYSA-D

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：

  乙腈 、 1,1,1-三(羟甲基)乙烷 、 [Mn3O(O2CBu-t)6(pyridine)3] 以 乙腈 为溶剂， 以20%的产率得到[Mn8O4((CH3)3CCO2)10(1,1,1-tris(hydroxymethyl)ethane(-3H))2(pyridine)2] * acetonitrile
  参考文献：
  名称：

  A Family of Manganese Rods:  Syntheses, Structures, and Magnetic Properties

  摘要：

  The reaction of the mixed-valent metal triangles [Mn3O(O2CR)(6)(py)(3)] (R = CH3, Ph, C(CH3)(3)) with the tripodal ligands H(3)thme (1,1,1-tris(hydroxymethyl)ethane) and H(3)tmp (1,1,1-tris(hydroxymethyl)propane) in MeCN, produces a family of manganese rodlike complexes whose structures are all derived from a series of edge-sharing triangles. Variable temperature direct current (dc) magnetic susceptibility data were collected for all complexes in the 1.8-300 K temperature range in fields up to 7.0 T. Complex 1, [Mn12O4(OH)(2)(PhCOO)(12)(thme)(4)(py)(2)], has an S = 7 ground state with the parameters g = 1.98 and D = -0.13 K. Complex 2, [Mn8O4((CH3)(3)CCO2)(10)(thme)(2)(py)(2)] has a ground state of S= 6, with g= 1.81 and D = -0.36 K. Complex 3, [Mn7O2(PhCO2)(9)(thme)(2)(py)(3)], has a spin ground states of S = 7 with the parameters g = 1.78 and D = -0.20 K. The best fit for complex 4, [Mn-6((CH3)(3)CCO2)(8)(tmp)(2)(py)(2)], gave a spin ground state of S = 3 with the parameters g = 1.73 and D = -0.75 K, but was of poorer quality than that normally obtained. The presence of multiple Mn2+ ions in the structure of 4 leads to the presence of low-lying excited states with energy levels very close to the ground state, and in the case of complex 5, [Mn-6(CH3CO2)(6)(thme)(2)(H(2)tea)(2)], no satisfactory fit of the data was obtained. DFT calculations on 4 and 5 indicate complexes with spin ground states of S = 4 and S = 0 respectively, despite their topological similarities. Single-crystal hysteresis loop and relaxation measurements show complex 1 to be a SMM.

  DOI：

  10.1021/ja0471929