[pyr-ONO]W=CH^tBu(OtBu) | 1480402-89-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚和异茚
• 英文名称: [pyr-ONO]W=CH^tBu(OtBu)
• CAS: 1480402-89-8
• 化学式: C₃₃H₄₅NO₃W
• 分子量: 687.575
• InChiKey: JHAQKYRYCHDBCO-UHFFFAOYSA-L

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

• 作为反应物：
  描述：

  [pyr-ONO]W=CH^tBu(OtBu) 、 亚甲基三苯基膦烷 以 正戊烷 为溶剂， 反应 4.0h， 以79%的产率得到{MePPh₃}{[pyr-ONO]W≡C^tBu(O^tBu)}
  参考文献：
  名称：

  Synthesis and Characterization of Tungsten Alkylidene and Alkylidyne Complexes Supported by a New Pyrrolide-Centered Trianionic ONO^3– Pincer-Type Ligand

  摘要：

  Synthetic protocols for a pyrrolide-centered ONO3- trianionic pincer-type ligand are presented. Treating ((BuO)-Bu-t)(3)W equivalent to(CBu)-Bu-t with the proligand [pyr-ONO]H-3 (2) results in the formation of the trianionic pincer alkylidene complex [pyr-ONO]W=(CHBu)-Bu-t((OBu)-Bu-t) (3). Addition of a mild base to complex 3 provides the trianionic pincer alkylidyne complex {MePPh3}{[pyr-ONO]W equivalent to(CBu)-Bu-t((OBu)-Bu-t)} (4). All new compounds were characterized by NMR spectroscopy, combustion analysis, and, in the case of complex 4, single-crystal X-ray crystallography. D FT calculations performed on 4 provide insight into its electronic structure and indicate that the HOMO is ligand-based and localized on the pyrrolide pi orbitals.

  DOI：

  10.1021/om4009422
• 作为产物：
  描述：

  2,5-bis(3-(tert-butyl)-2-ethoxyphenyl)-1H-pyrrole 在 2-二乙氨基乙硫醇盐酸盐 、 sodium t-butanolate 作用下， 以 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 3.5h， 生成 [pyr-ONO]W=CH^tBu(OtBu)
  参考文献：
  名称：

  Synthesis and Characterization of Tungsten Alkylidene and Alkylidyne Complexes Supported by a New Pyrrolide-Centered Trianionic ONO^3– Pincer-Type Ligand

  摘要：

  Synthetic protocols for a pyrrolide-centered ONO3- trianionic pincer-type ligand are presented. Treating ((BuO)-Bu-t)(3)W equivalent to(CBu)-Bu-t with the proligand [pyr-ONO]H-3 (2) results in the formation of the trianionic pincer alkylidene complex [pyr-ONO]W=(CHBu)-Bu-t((OBu)-Bu-t) (3). Addition of a mild base to complex 3 provides the trianionic pincer alkylidyne complex {MePPh3}{[pyr-ONO]W equivalent to(CBu)-Bu-t((OBu)-Bu-t)} (4). All new compounds were characterized by NMR spectroscopy, combustion analysis, and, in the case of complex 4, single-crystal X-ray crystallography. D FT calculations performed on 4 provide insight into its electronic structure and indicate that the HOMO is ligand-based and localized on the pyrrolide pi orbitals.

  DOI：

  10.1021/om4009422