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

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.