fac,fac-[(3,3',3''-nitrilotripropyl isocyanide)W(CO)3]2 | 156958-48-4

• 英文名称: fac,fac-[(3,3',3''-nitrilotripropyl isocyanide)W(CO)3]2
• CAS: 156958-48-4
• 化学式: C₃₀H₃₆N₈O₆W₂
• 分子量: 972.366
• InChiKey: POVHZCDNTYUVGM-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：

  三羰基三甲苯铬 、 3,3',3''-Nitrilotripropylisocyanid 以 二氯甲烷 为溶剂， 以15%的产率得到fac-{W(CO)3(N(C3H6NC)3)}
  参考文献：
  名称：

  具有脂肪族三脚架三异氰酸酯配体的螯合物：fac-{[HC（CH2CH2CH2NC）3] W（CO）3}，fac-{[N（CH2CH2CH2NC）3] W（CO）3}和二聚体的合成和晶体结构fac，fac-{[N（CH2CH2CH2NC）3] W（CO）3} 2

  摘要：

  The aliphatic tripodal triisocyanide ligands 3,3',3''-Nitrilotripropyl isocyanide (5) and 3,3',3''-Methylidynetripropyl isocyanide (9) react with (cycloheptatriene)metal carbonyls (M = Cr, W) to give the chelate complexes fac-{[HC(CH2CH2CH2NC)3]M(CO)3} [10; M = Cr (a), W (b)], and w-{[N(CH2CH2CH2NC)3]W(CO)3} (11). If the reaction of 5 with (C7H8)W(CO)3 is carried out at a high concentration of the reactants, the dimer fac,fac-{[N(CH2CH2CH2NC)3]W(CO)3}2 (12) can be isolated in a small (up to 5%) yield together with 11. 10b, 11, and 12 have been characterized by single-crystal X-ray structure analyses. Crystallographic data for 10b [11] {12} are as follows: formula C16H19N303W [C15H18N403W] {C30H36N8O6W2}, crystal system monoclinic [monoclinic] {monoclinic}, space group P2(1) [P2(1)] {P2(1)/c}, a = 7.974(2) [7.8685(12)] {8.557(3)} angstrom, b = 13.588(2) [13.468(3)] {11.269(6)} angstrom, c = 8.104(2) [8.1525(11)] {19.004(7)} angstrom, beta = 99.52(3) [98.501(12)] 199.51(3)}-degrees, and Z = 2 [2] {2} The monomeric complexes of 5 and 9 contain three 12-membered chelate rings, the smallest rings observed so far for facially coordinated tripodal triisocyanides. The central nitrogen atoms of the ligand 5 in the complexes 11 and 12 are not protonated and assume the ''in'' conformation. In 10b the central methine unit is also found in the in configuration, with the C-H vector pointing toward the tungsten atom. This behavior could be predicted from the signal for the methine proton in the H-1 NMR spectrum of 10. This signal is shifted downfield by approximately 1 ppm compared to the corresponding signal for the free ligand due to deshielding of the proton by the NC triple bonds, which is indicative of the in configuration.

  DOI：

  10.1021/om00020a016