ethyl 3-phenylprop-2-ynoate;molybdenum;trimethylphosphane | 215732-75-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: ethyl 3-phenylprop-2-ynoate;molybdenum;trimethylphosphane
• CAS: 215732-75-5
• 化学式: C₃₆H₃₉MoO₆P
• 分子量: 694.616
• InChiKey: QVOLQYMNQGSLMA-UHFFFAOYSA-N

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：

  trans-{Mo(ethylene)2(P(CH3)3)4} 、 苯丙炔酸乙酯 以 四氢呋喃 、 乙醚 为溶剂， 以40%的产率得到ethyl 3-phenylprop-2-ynoate;molybdenum;trimethylphosphane
  参考文献：
  名称：

  Synthesis, molecular structure and theoretical considerations on Mo(PhCCCOOEt)3(PMe3)

  摘要：

  The reaction of trans-Mo(C2H4)(2)(PMe3)(4) with PhC equivalent to CCOOEt affords (PhC equivalent to CCOOEt)(3)(PMe3) (1). The molecular structure of 1 has been determined by means of X-ray analysis. NMR studies have shown that 1 undergoes a dynamic process in solution due to the alkyne rotation. The related energy barrier is experimentally determined to be 15.1 kcal mol(-1). The well established EHMO theoretical arguments, which uniquely explain the chemical bonding in these complexes, are extended to interpret the nature of the barrier and its dependence on the pi-donor or pi-acceptor capability of the axial ligand. The conceptual continuity between the chemical bonding of d(6) metal species coordinated by at least two alkyne molecules (e.g. M(alkyne)(2)L-4, M(alkyne)(2)L-2 and M(alkyne)(3)L) is highlighted. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00770-0