CeI3(2-propanol)4 | 168288-99-1

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: CeI3(2-propanol)4
• 英文别名: propan-2-ol;triiodocerium
• CAS: 168288-99-1
• 化学式: C₁₂H₃₂CeI₃O₄
• 分子量: 761.217
• InChiKey: WCHKXQZSTHBUGA-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：

  氢化铈 (CeH3) 、 碘 、 异丙醇 以 异丙醇 为溶剂， 以85%的产率得到CeI3(2-propanol)4
  参考文献：
  名称：

  Dissolution of Lanthanide and Actinide Metals Using Iodine and 2-Propanol. Synthesis and x-ray Crystal Structures of LnI3(HO-i-Pr)4 (Ln = La, Ce) and Th2I4(O-i-Pr)4(HO-i-Pr)2

  摘要：

  Reaction of lanthanum, cerium, or neodymium metals with 3/2 equiv of iodine in 2-propanol leads to formation of the alcohol adducts LnI(3)(HO-i-Pr)(4) (Ln = La (1), Ce (2), Nd (3)) in good yield. Reaction of thorium metal turnings with 2 equiv of iodine in 2-propanol produces the dimeric halide-alkoxide complex Th2I4(O-i-Pr)(4)(HO-i-Pr)(2) (4). The molecular structures of 1, 2, and 4 have been determined by means of single-crystal X-ray diffraction studies. 1 and 2 are found to be isostructural, and consist of seven-coordinate metal centers best described as capped trigonal prisms in which an iodide ligand caps a rectangular face defined by the four 2-propanol oxygen atoms. Ln-I bond lengths lie in the ranges 3.180(1)-3.224(1) for 1 and 3.157(1)-3.191(1) Angstrom for 2, while Ln-O distances to the 2-propanol ligands average 2.509(7) and 2.488(5) Angstrom for 1 and 2, respectively. 4 exhibits an edge-shared bioctahedral geometry with 2-propoxide ligands occupying bridging positions. Bridging Th-O distances in 4 are 2.327(6) and 2.399(6) Angstrom, while the Th-O distance to the terminal 2-propoxide ligand is extremely short at 2.056(7) Angstrom. The Th-O bond length to the 2-propanol ligand is characteristically long at 2.437(6) Angstrom, while Th-I distances are 3.094(1) and 3.104(1) Angstrom. Crystal data for 1 (at -70 degrees C): orthorhombic space group Pbca, a = 17.240(3) Angstrom, b = 13.944(2) Angstrom, c = 19.178(2) Angstrom, V = 4610.3 Angstrom(3), d(calc) = 2.190 g cm(-3), Z = 8, R = 0.0439, R(w) = 0.0739. Crystal data for 2 (at -70 degrees C): orthorhombic space group Pbca, a = 17.199(3) Angstrom, b = 13.884(3) Angstrom, c = 19.153(4) Angstrom, V = 4573.5 Angstrom(3), d(calc) = 2.211 g cm(-3), Z = 8, R = 0.0352, R(w) = 0.0619. Crystal data for 4 (at -48 degrees C): triclinic space group P $($) over bar$$ 1, a = 9.658(2) Angstrom, b = 9.754(2) Angstrom, c = 11.563(2) Angstrom, alpha = 109.41(3)degrees, beta = 95.18(3)degrees, gamma = 117.33(3)degrees, V = 873.5 Angstrom(3), d(calc) = 2.521 g cm(-3), Z = 1, R = 0.0319, R(w) = 0.0506.

  DOI：

  10.1021/ic00123a022