配合物1,3-二甲基-2-二茂铁基甲基苯并咪唑的量子化学DFT研究  

Quantum chemical DFT study of complex 1,3-dimethy 1-2-ferrocenylmethylbenzimidazole

作　　者：陈养民[1] 陈经涛[2] 朱海燕[1] 张晶 邸幼军[2] 王建军[2] 

机构地区：[1]渭南师范学院化学化工系,陕西渭南714000 [2]陕西教育学院化学系,陕西西安710061 [3]中国兵器工业第213所,陕西西安710061

出　　处：《化学研究与应用》2006年第9期1110-1114,共5页Chemical Research and Application

基　　金：国家自然科学基金(20473060)资助项目;陕西省教育厅专项基金(03JK216)资助项目

摘　　要：1,3-dimethyl-2-ferrocenylmethylbenzimidazole(a) is a novel benzimidazole complex.Based on the X-ray structure,the quantum chemical calculation was performed.This compound belongs to doublet system,and full geometry optimizations were carried out with ab initio restrict open-shell method ROHF.For this initialized structure,B3LYP and B3PW91 methods were used to re-optimize.Results of B3PW91 are better accordance with the experiments,so they were used to the later calculations,such as,energy,frontier molecular orbital components and net charges distribution etc.It is concluded that the complex is stable and the active sites are on Fe,C11 and C12 atoms.1,3- dimethyl- 2- fenncenylmethylbenzimidazole （a） is a novel benzimidazole complex. Based on the X-ray structure,the quantum chemical calculation was pedormed. This compound belongs to doublet system, and full geometry optimisations were carried out with ab inifio restrict open-shell method ROHF. For this initialized structure,B3LYP and B3PW91 methods were used to re-optmize. Results of B3PW91 are better accordance with the experiments,so they were used to the later calculations, such as,energy ,frontier molecular orbital components and net charges distribution etc. It is concluded that the complex is stable and the active sites are on Fe,Cll and C12 atoms.

关 键 词：苯并咪唑衍生物 二重态 密度泛函理论 前沿分子轨道 自然键轨道 

分 类 号：O641.121[理学—物理化学]