✦ LIBER ✦

Synthesis, Characterization, Crystal Structure and Quantum Chemical Calculation of Novel Compound1,3-Dimethyl-2-ferrocenylmethylbenzimidazolium Iodide

✍ Scribed by Jing Zhang; Bing-Qin Yang; Hai-Yan Zhu; Tao Li; Zhen-Yi Wen

Publisher: John Wiley and Sons
Year: 2006
Tongue: English
Weight: 99 KB
Volume: 24
Category: Article
ISSN: 0256-7660
DOI: 10.1002/cjoc.200690122

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✦ Synopsis

Abstract

A novel benzimidazole derivative, 1,3‐dimethyl‐2‐ferrocenylmethylbenzimidazolium iodide (1) was synthesized and characterized by elemental analysis, MS, ^1^H 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 __P__2(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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