| Crystal Structure and Electronic Structure of a Luminescent Compound 2—（2—Pyridyl） Benzimidazole |
| |
| 引用本文： | 岳淑美,苏忠民,马建方,廖奕,阚玉和,张恒君.Crystal Structure and Electronic Structure of a Luminescent Compound 2—（2—Pyridyl） Benzimidazole[J].结构化学,2003,22(2):174-178. |
| |
| 作者姓名： | 岳淑美 苏忠民 马建方 廖奕 阚玉和 张恒君 |
| |
| 作者单位： | Institute of Functional Material Chemistry，Department of Chemistry，Northeast Normal University，Changchun 130024，China |
| |
| 基金项目： | The report was supported by the funds of Ministry of Education，Scientific and Technical Committee in Jilin province (20005511) and NENU Testing Fund [2001]3 |
| |
| 摘 要： | 1 INTRODUCTION Imidazole which is a part of histidine, plays an important role as a ligand in bioinorganic chemistry. Up to now, a variety of coordination compounds with imidazole ligands have been synthesized and characterized1]. Its complexes have a…
|
| 关 键 词： | 发光化合物 2－（2－吡啶基）苯并咪唑 合成 晶体结构 X射线衍射 |
Crystal Structure and Electronic Structure of a Luminescent Compound 2-(2-Pyridyl) Benzimidazole |
| |
| Abstract: | The crystal structure of 2-(2-pyridyl) benzimidazole was determined by single- crystal X-ray diffraction at 193(2) K. It crystallizes in orthorhombic system, space group Pbca with unit cell constants a = 10.6204(7), b = 10.1407(4), c = 18.6327(8) , Z = 8, V = 2006.7(2) 3, Dc = 1.292 g/cm3, F(000) = 816 and m(MoK) = 0.081 mm-1. The structure was refined to R = 0.0317 and wR = 0.0454 for 795 observed reflections with I > 2s(I). In the solid state, it has an emission maximum at 369 nm, while in solution (DMSO), the maximum excitation is at 372 nm. Quantum chemistry calculation was performed by the method of density functional theory. Theoretical results show that atom N is the reactive site when coordinating with a metal, and the electronic structure of the title compound presents excellent carrier transport properties. |
| |
| Keywords: | pyridyl) benzimidazole luminescent synthesis quantum chemistry calcula- tion crystal structure |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
