化学学报 ›› 2009, Vol. 67 ›› Issue (24): 2803-2808. 上一篇    下一篇

研究论文

2-(3-羟基-2-吡啶基)-苯并咪唑的合成、晶体结构及光谱研究

易平贵1,王涛1,周继明1,彭洪亮1,李筱芳1,于贤勇2,汪朝旭1   

  1. 1. 湖南科技大学化学化工学院
    2. 湖南科技大学化学系
  • 投稿日期:2009-02-23 修回日期:2009-07-14 发布日期:2010-02-04
  • 通讯作者: 易平贵 E-mail:yipinggui@sohu.com
  • 基金资助:

    国家自然科学基金

Synthesis, Crystal Structure, and Spectroscopic Studies on 2-(3-Hydroxy-2-pyridyl)-benzimidazole

YI Ping-Gui1,Tao WANGJi-Ming ZHOU   

  • Received:2009-02-23 Revised:2009-07-14 Published:2010-02-04
  • Contact: YI Ping-Gui E-mail:yipinggui@sohu.com

在合成2-(3-羟基-2-吡啶基)-苯并咪唑的基础上, 利用NMR (1H, 13C, COSY, HSQC 和HMBC), MS, IR 和UV 进
行了详细表征; 通过X-ray 单晶衍射测定该化合物的晶体结构, 实验结果表明该晶体属于单斜晶系{空间群为P21/c,
a=14.289(3) Å, b=10.618(2) Å, c=12.783(3) Å, β=93.51(3)°, V=1935.8(7) Å3, Z=8}, 很好支持了波谱表征的结果.
2-(3-羟基-2-吡啶基)-苯并咪唑的荧光光谱表明, 该化合物在激发态下存在双质子转移现象, 密度泛函计算结果合理解
释了实验现象.

关键词: 2-(3-羟基-2-吡啶基)-苯并咪唑, NMR, 晶体结构, 荧光光谱, 理论计算

2-(3-Hydroxy-2-pyridyl)benzimidazole was synthesized and characterized well by NMR (1H,
13C, COSY, HSQC, and HMBC), MS, IR, and UV techniques, together with X-ray single crystal diffraction
throughly. The diffraction experiment confirmed the results of spectroscopic analysis and showed that the
crystal belongs to monoclinic, space group P21/c with unit cell parameters a=14.289(3) Å, b=10.618(2) Å,
c=12.783(3) Å, β=93.51(3)°, V=1935.8(7) Å3, and Z=8. The fluorescence spectrum indicates that there
has been a double proton transfer in excited state. The results of density functional calculations provide a
reasonable explanation on the experimental phenomena.

Key words: 2-(3-hydroxy-2-pyridyl)benzimidazole, NMR, crystal structure, fluorescence spectra, theoreticalcalculation