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中文摘要：
新奇 benzimidazole 衍生物， 1,3-dimethyl-2-ferrocenylmethylbenzimidazolium 碘化物(1 ) 被元素的分析， MS， 1H NMR 和红外系列综合并且描绘。它的水晶结构被 X 光检查单个水晶衍射决定，并且标题混合物与空间组 P2 (1 )/c 属于单斜晶的系统。根据水晶结构，量化学计算被 Gaussian 03 节目，和标题化合物的完整的几何学优化执行在 B3LYP/6-31G 与 DFT 方法被执行水平。它的结构，稳定性，边疆分子的轨道的部件和网费用分发被讨论。
英文摘要：
A novel benzimidazole derivative, 1,3-dimethyl-2-ferrocenylmethylbenzimidazolium iodide （1） was synthesized and characterized by elemental analysis, MS, IH NMR and IR spectra. Its crystal structure was determined by X-ray single crystal diffraction, and the title compound belongs to monoclinic system with space group P2（1）/c. According to the crystal structure, the quantum chemistry calculation was performed by Gaussian 03 program, and full geometry optimizations of the title compound were carried out with DFT method at B3LYP/6-31G level. Its structure, stability, frontier molecular orbital components and net charge distribution were discussed.
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