| 149733-65-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 149733-65-3
• 化学式: C₃₇H₄₀O₄W
• 分子量: 732.572
• InChiKey: BAJLLPJEODLLBH-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  9.88
• 重原子数：
  42.0
• 可旋转键数：
  3.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  36.92
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  W(CPh)(OCMe3)3 、 rac-3,3'-dimethyl-1,1'-bi-2-naphthol 以 甲苯 为溶剂， 以72%的产率得到
  参考文献：
  名称：

  Asymmetric alkylidene and oxo complexes of tungsten(VI)

  摘要：

  Reactions between (t-BuO)3W(=CR) derivatives and 1,1'-bi-2-naphthols (H2R2BINO, R = Me,Br,Ph) generate mononuclear C1-symmetric (R2BINO)(t-BuO)2W(=CHR) complexes. An analogous reaction with 2 equiv of H2Me2BINO generates (Me2BINO)2W(=CHPh), while a reaction between H2Me2BINO and (t-BuO)4W(=O) produces (Me2BINO)(t-BuO)2W(=O). This oxo complex was characterized by X-ray crystallography, which shows it to be a highly-distorted trigonal bipyramidal complex in which the Me2BINO ligand adopts a lambda chelate stereochemistry. Although the complexes show little stereoselectivity in Wittig-like alkylidene transfer to benzaldehyde, the ring opening metathesis polymerization of norbornene proceeds with modest stereoselectivity. The fraction of cis-polynorbornene increases in concert with the steric demands of the substituents on the R2BINO ligand. Crystal data for (Me2BINO)(t-BuO)2W(=O) at 113 K: a = 11.426(3) angstrom, b = 14.733(3) angstrom, c = 16.716(4) angstrom, beta = 105.87(2)degrees, Z = 4, D(calc.) = 1.616, space group P2(1)/n (No. 14), R(F) = 0.053, R(w)(F) = 0.106 for 3451 reflections (F(o) > 0).

  DOI：

  10.1021/om00031a029