[Pt(pyrazole)4](2+) | 74201-23-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [Pt(pyrazole)4](2+)
• 英文别名: platinum(2+);1H-pyrazole
• CAS: 74201-23-3
• 化学式: C₁₂H₁₆N₈Pt
• 分子量: 467.393
• InChiKey: GCLFCLLHQWJROL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.64
• 重原子数：
  21
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  115
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  吡唑 、 cis-dichlorobis(propiononitrile)platinum(II) 以 not given 为溶剂， 生成 [Pt(pyrazole)4](2+)
  参考文献：
  名称：

  Syntheses and Luminescent Properties of 3,5-Diphenylpyrazolato-Bridged Heteropolynuclear Platinum Complexes. The Influence of Chloride Ligands on the Emission Energy Revealed by the Systematic Replacement of Chloride Ligands by 3,5-Dimethylpyrazolate

  摘要：

  Heteropolynuclear Pt-II complexes with 3,5-diphenylpyrazolate [Pt2Ag4(mu-Cl)(2)(mu-Ph(2)pz)(6)] (3), [Pt2Ag2Cl2(mu-Ph(2)pz)(4)(Ph(2)pzH)(2)] (4), [Pt2Cu2Cl2(mu-Ph(2)pz)(4)(Ph(2)pzH)(2)] (5), [Pt2Ag4(mu-Cl)(mu-Me(2)pz)(mu-Ph(2)pz)(6)] (7), and [Pt2Ag4(mu-Me(2)pz)(2)(mu-Ph(2)pz)(6)] (8) have been prepared and structurally characterized. These complexes are luminescent except for 5 in the solid state at an ambient temperature with emissions of red-orange (3), orange (4), yellow-orange (7), and green (8) light, respectively. Systematic red shift of the emission energies with the number of chloride ligands was observed for 3, 7, and 8. DFT calculations indicate that the highest occupied molecular orbital (HOMO) as well as HOMO-1 of the heterohexanuclear complexes, 3, 7, and 8, having Pt2Ag4 core, mainly consist of do orbital of Pt-II and pi orbitals of Ph(2)pz ligands, while the lowest unoccupied molecular orbital (LUMO) of these complexes mainly consists of in-phase combination of 6p of two Pt-II centers and 5p of four Ag-I centers It is likely that the emissions of 3, 7, and 8 are attributed to emissive states derived from the Pt-2(d)/pi -> Pt2Ag4 transitions, he emission energy of which depends on the ratio of chloride ligands to pyrazolate ligands.

  DOI：

  10.1021/ic202663q