2,2'-biquinoline hydrochloride | 74227-84-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2,2'-biquinoline hydrochloride
• CAS: 74227-84-2
• 化学式: C₁₈H₁₂N₂*ClH
• 分子量: 292.768
• InChiKey: VGEFMVFPXZHTFY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.87
• 重原子数：
  21.0
• 可旋转键数：
  1.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  25.78
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  以 四氢呋喃 、 1,4-二氧六环 、 甲醇 为溶剂， 生成 2,2'-biquinoline hydrochloride
  参考文献：
  名称：

  Two-Electron HCl to H₂ Photocycle Promoted by Ni(II) Polypyridyl Halide Complexes

  摘要：

  Photochemical HX splitting requires the management of two protons and the execution of multielectron photoreactions. Herein, we report a photoinduced two-electron reduction of a polypyridyl Ni(II) chloride complex that provides a route to H-2 evolution from HCl. The excited states of Ni complexes are too short to participate directly in HX activation, and hence, the excited state of a photoredox mediator is exploited for the activation of HX at the Ni(II) center. Nanosecond transient absorption (TA) spectroscopy has revealed that the excited state of the polypyridine results in a photoreduced radical that is capable of mediating HX activation by producing a Ni(I) center by halogen-atom abstraction. Disproportionation of the photogenerated Ni(I) intermediate affords Ni(II) and Ni(0) complexes. The Ni(0) center is capable of reacting with HX to produce H-2 and the polypyridyl Ni(II) dichloride, closing the photocycle for H-2 generation from HCl.

  DOI：

  10.1021/ja408787k

文献信息

• Structures, atomic charges, emission properties and DFT studies of biquinoline derivatives induced by protonation of a nitrogen atom
  作者：Naokazu Yoshikawa、Shoko Yamazaki、Ayaka Nishiyama、Yuki Yamashita、Nobuko Kanehisa、Norimitsu Tohnai、Eiji Nakata、Hiroshi Takashima

  DOI：10.1016/j.molstruc.2021.131990

  日期：2022.3

  a monoprotonated compound series comprising dmphenHCl ([1H]Cl), dmbpyHCl ([2H]Cl), dmbpyHPF6 ([2H]PF6), bqnHCl ([3H]Cl), bqnHPF6 ([3H]PF6), dmbqnHPF6 ([4H]PF6), naphthyridineHPF6 ([5H]PF6) and phenazineHPF6 ([6H]PF6) and elucidated the crystal structures of [1H]Cl, [2H]Cl, [2H]PF6, [4H]PF6, [5H]PF6 and [6H]PF6. Density functional theory (DFT) calculations of the protonated compounds involving 1, [1H]Cl

  我们制备了单质子化化合物系列，包括 dmphenHCl ( [1H]Cl )、dmbpyHCl ( [2H]Cl )、dmbpyHPF 6 ( [2H]PF 6 )、bqnHCl ( [3H]Cl )、bqnHPF 6 ( [3H]PF 6 ) ，dmbqnHPF 6（[4H] PF 6），naphthyridineHPF 6（[5H] PF 6）和phenazineHPF 6（[6H] PF 6），并阐明的晶体结构- [1H]氯，[2H]氯，[2H] PF 6 , [4H]PF 6 , [5H]PF 6和[6H]PF 6. 质子化化合物的密度泛函理论 (DFT) 计算涉及1, [1H]Cl, [1H]PF 6 , 2, [2H]Cl, [2H] + , 3, [3H]Cl, [3H] + , 4 , [4H] + , 5, [5H] + , 6和[6H] +随后进行。此外，进行了瞬态 DFT