[CNBzNH2Py]Br | 62455-94-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [CNBzNH2Py]Br
• 英文别名: 3-[(4-Iminopyridin-1-yl)methyl]benzonitrile;hydrobromide
• CAS: 62455-94-1
• 化学式: Br*C₁₃H₁₂N₃
• 分子量: 290.162
• InChiKey: SRZMHBJFURELAQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.52
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  53.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  potassium tetrachloroplatinate(II) 、 [CNBzNH2Py]Br 、 disodium maleonitriledithiolato 以 水 为溶剂， 以75%的产率得到[CNBzNH2Py]2[Pt(nmt)2]*CH3CN
  参考文献：
  名称：

  Syntheses, Crystal Structures, and Spectroscopic Properties of Two Ion-Pair Charge Transfer Compounds Containing Bis(maleonitriledithiolato) Platinum/Palladium(II) Anion and Substituted Benzylpyridinium

  摘要：

  Two ion-pair charge-transfer compounds, [CNBzNH(2)Py](2)[M(mnt)(2)]center dot MeCN (CNBzNH(2)Py(+) = 1-(4'-cyanobenzyl)-4-aminopyridinium; mnt(2-) = maleonitriledithiolate; M=Pt (1), Pd (2)), have been synthesized and characterized. The x-ray single-crystal studies revealed that both of the crystals crystallize in the monoclinic space group P2(1/c) with an asymmetric unit containing one [CNBzNH(2)Py](+) cation and a half of the [M(mnt)(2)](2-) anion together with one MeCN molecular; there is no evident change of the crystal system, and the dihedral angles between the phenyl and pyridine rings and the N3/C10/C11 reference plane of the cation, as well as the stacking modes of the anions and the cations, when the metal ion is changed from Pt(II) to Pd(II). There exist pi center dot center dot center dot pi interactions between the neighboring benzene ring and CN group of the cations, as well as H-bonding interactions between the CN group of the MeCN molecular and the NH2 group of the cation in both of the compounds. Ultraviolet/visible (UV-vis) spectrum studies disclosed that these show different absorption bands in the UV-vis regions.

  DOI：

  10.1080/15533174.2011.591314

文献信息

• Syntheses, Crystal Structures, and Spectroscopic Properties of Two Ion-Pair Charge Transfer Compounds Containing Bis(maleonitriledithiolato) Platinum/Palladium(II) Anion and Substituted Benzylpyridinium
  作者：Jian-Sheng Wu、Wen-Bo Pei、Lin-Jiang Shen

  DOI：10.1080/15533174.2011.591314

  日期：2011.8.1

  Two ion-pair charge-transfer compounds, [CNBzNH(2)Py](2)[M(mnt)(2)]center dot MeCN (CNBzNH(2)Py(+) = 1-(4'-cyanobenzyl)-4-aminopyridinium; mnt(2-) = maleonitriledithiolate; M=Pt (1), Pd (2)), have been synthesized and characterized. The x-ray single-crystal studies revealed that both of the crystals crystallize in the monoclinic space group P2(1/c) with an asymmetric unit containing one [CNBzNH(2)Py](+) cation and a half of the [M(mnt)(2)](2-) anion together with one MeCN molecular; there is no evident change of the crystal system, and the dihedral angles between the phenyl and pyridine rings and the N3/C10/C11 reference plane of the cation, as well as the stacking modes of the anions and the cations, when the metal ion is changed from Pt(II) to Pd(II). There exist pi center dot center dot center dot pi interactions between the neighboring benzene ring and CN group of the cations, as well as H-bonding interactions between the CN group of the MeCN molecular and the NH2 group of the cation in both of the compounds. Ultraviolet/visible (UV-vis) spectrum studies disclosed that these show different absorption bands in the UV-vis regions.