1,3-二甲基-2-二茂铁甲基苯并咪唑碘盐的合成、表征、晶体结构及量子化学计算

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.

Synthesis, Characterization, Crystal Structure and Quantum Chemical Calculation of Novel Compound 1,3-Dimethyl-2-ferrocenylmethylbenzimidazolium Iodide

A novel benzimidazole derivative, 1,3‐dimethyl‐2‐ferrocenylmethylbenzimidazolium iodide ( 1 ) was synthesized and characterized by elemental analysis, MS, ¹H 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.