多齿配体二(2-苯并咪唑亚甲基)胺的分子结构与构象研究  

Molecular Structures and Conformations of Multi-Dentate Ligand Bis(2-benzimidazolymethyl)amine

作　　者：周卫红[1] 苗志伟[1] 孙云[1] 刘小兰[1] 

机构地区：[1]天津师范大学化学与生命科学学院,天津300074

出　　处：《天津师范大学学报（自然科学版）》2003年第3期1-3,共3页Journal of Tianjin Normal University：Natural Science Edition

基　　金：天津市教委重点学科资助项目(LD-97202)

摘　　要：利用X-射线晶体结构数据及多种计算方法,研究了多齿配体二(2-苯并咪唑亚甲基)胺的最低能量构象和配位构象.分析表明两种构象截然不同,最低能量构象中两个苯并咪唑平面互相平行,有芳环堆积效应,而配位构象则整个分子张开,有利于金属离子的进攻.The lowest energy structure of multidentate ligand bis(2benzimidazolymethyl)amine and its coordinate conformation have been investigated with several chemical calculating methods based on the data from Xray crystal structures of related complex. The calculation results show that the free state and coordinate conformations of the ligand coordinated with Cu2+ have much differences: the former having a stack of aromatic rings; the latter presenting an opening state that can easily combine with metal ions.

关 键 词：多齿配体 二(2—苯并咪唑亚甲基)胺 分子结构 分子动力学 量子化学 最低能量构象 配位构象 

分 类 号：O626.23[理学—有机化学]