| 409365-49-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 409365-49-7
• 化学式: C₂₈H₄₅N₅Zr
• 分子量: 542.923
• InChiKey: NFYGEWJUPMTXKE-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

• 作为反应物：
  描述：

  以 not given 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and Structures of Zirconium−Pyrrolyl Complexes:  Computational Analysis of the Factors That Influence the Coordination Modes of Pyrrolyl Ligands

  摘要：

  The first series of structurally characterized zirconium complexes that feature both eta(1)- and eta(5)-pyrrolyl coordination modes is reported. Specifically, 2,5-diaryl-pyrrolyl [pyr(Ar2)] ligands (Ar = Ph, 2,4-Xyl) have,been used to prepare [pyr(Ar2)]Zr(NMe2)(3)(NMe2H), [pyr(Ar2)]Zr-(NMe2)(3), [pyr(Ar2)]Zr(NMe2)I-2, and [eta(5)-pyr(Ar2)](2)ZrCl2. DFT calculations indicate that the relative stabilities of the various coordination modes are influenced by both steric factors and the Lewis acidity of the metal center.

  DOI：

  10.1021/om011006f
• 作为产物：
  描述：

  四(二甲氨基)锆 、 2,5-di(2,4-xylyl)pyrrole 以 not given 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and Structures of Zirconium−Pyrrolyl Complexes:  Computational Analysis of the Factors That Influence the Coordination Modes of Pyrrolyl Ligands

  摘要：

  The first series of structurally characterized zirconium complexes that feature both eta(1)- and eta(5)-pyrrolyl coordination modes is reported. Specifically, 2,5-diaryl-pyrrolyl [pyr(Ar2)] ligands (Ar = Ph, 2,4-Xyl) have,been used to prepare [pyr(Ar2)]Zr(NMe2)(3)(NMe2H), [pyr(Ar2)]Zr-(NMe2)(3), [pyr(Ar2)]Zr(NMe2)I-2, and [eta(5)-pyr(Ar2)](2)ZrCl2. DFT calculations indicate that the relative stabilities of the various coordination modes are influenced by both steric factors and the Lewis acidity of the metal center.

  DOI：

  10.1021/om011006f