| 173601-99-5

• CAS: 173601-99-5
• 化学式: C₃₀H₄₂ClNbO₂
• 分子量: 563.022
• InChiKey: VAUOXXSWPLSMSM-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  、 1,4-环己二烯 在 Na(Hg) 作用下， 以 正己烷 为溶剂， 生成
  参考文献：
  名称：

  Formation and reactivity of 1,3-cyclohexadiene complexes of niobium and tantalum containing aryloxide ligation: Selectivity differences in the hydrogenation of 1,3-cyclohexadiene

  摘要：

  The sodium amalgam reduction (2 Na per M) of hydrocarbon. solutions of [M(OAr)(3)Cl-2] (M = Nb, Ta) or [Nb(OAr)(2)Cl-3](2) (OAr = 2,6-di-isopropylphenoxide) in the presence of either 1,3- or 1,4-cyclohexadiene yielded the complexes [M(OAr)(3)(eta(4)-C6H8)] (1a: M = Nb; 1b: M = Ta) and [Nb(OAr)(2)Cl(eta(4)-C6H8)], 2, respectively. The solid state structures of la, isomorphous Ib and 2 showed the 1,3-cyclohexadiene strongly bound to the metal. The ligand is not symmetrically bound to the metal in 1 but in 2 there is a crystallographic mirror plane. The solution NMR spectra of la and Ib show only one set of aryloxide ligand signals and only four proton and three carbon resonances for the C6H8 group. The hydrolysis of 1 or 2 yielded 2,6-di-isopropylphenol and one equivalent of cyclohexane (H-1 NMR). The niobium compounds 1a and 2 will catalyse the disproportionation and hydrogenation of 1,3-cyclohexadiene with differing selectivity.

  DOI：

  10.1016/0277-5387(95)00252-n

文献信息

• Coordination and Hydrogenation of 1,3-Cyclohexadiene by Niobium and Tantalum Aryl Oxide Compounds:  Relevance to Catalytic Arene Hydrogenation
  作者：Valerie M. Visciglio、Janet R. Clark、Mindy T. Nguyen、Douglas R. Mulford、Phillip E. Fanwick、Ian P. Rothwell

  DOI：10.1021/ja964073n

  日期：1997.4.1

  of the chloro, aryl oxide compounds [M(OC6H3Pri2-2,6)2Cl3]2 (1) and [M(OC6H3Pri2-2,6)3Cl2] (2) (a, M = Nb; b, M = Ta) in the presence of 1,3-cyclohexadiene leads to formation of the η4-cyclohexadiene derivatives [M(OC6H3Pri2-2,6)2Cl(η4-C6H8)] (3) and [M(OC6H3Pri2-2,6)3(η4-C6H8)] (4). Spectroscopic studies of compounds 3 and 4 show in all cases a strongly bound cyclohexadiene ligand which does not readily

  氯、芳基氧化物化合物 [M(OC6H3Pri2-2,6)2Cl3]2 (1) 和 [M(OC6H3Pri2-2,6)3Cl2] (2) 的碳氢化合物溶液的钠汞齐（每 M 2 Na）还原(a, M = Nb; b, M = Ta) 在 1,3-环己二烯存在下导致形成 η4-环己二烯衍生物 [M(OC6H3Pri2-2,6)2Cl(η4-C6H8)] (3)和 [M(OC6H3Pri2-2,6)3(η4- )] (4)。化合物 3 和 4 的光谱研究在所有情况下都显示出强结合的环己二烯配体，该配体不易被添加的试剂如 PMe2Ph 和环己烯置换 (NMR)。3a 和同晶对 4a 和 4b 的单晶 X 射线衍射分析在所有三种情况下都显示了围绕金属中心的几何形状，最好将其描述为三腿钢琴凳。化合物4a会催化1的歧化，3-环己二烯生成环己烯和苯，以及1,3-环己二烯和环己烯加氢生成环己烷。机理研究清楚地表明，环己烯在