N,N-二(2-苯并咪唑亚甲基)胺高氯酸盐的晶体结构和量化计算  

Crystal Structure and Quantum Chemistry Calculation of N, N-bis-(Benzimidazol-2-ylmethyl)amine Perchlorate

作　　者：刘晓红[1] 孙云[1] 岳俊杰[2] 刘小兰[1] 

机构地区：[1]天津师范大学化学与生命科学学院 [2]天津理工学院环境科学与安全工程学院,天津300191

出　　处：《天津师范大学学报（自然科学版）》2004年第2期1-4,共4页Journal of Tianjin Normal University：Natural Science Edition

基　　金：天津市教委自然科学基金资助项目(97202)

摘　　要：合成了N,N-二(2-苯并咪唑亚甲基)胺(N3)的高氯酸盐,对其进行了元素分析及紫外和红外表征,并采用X射线衍射方法测定了该化合物的晶体结构.依据晶体结构的配体模型(a)和分子力学方法所获最低能量构象的配体模型(b),使用Gaussian94程序对2个模型进行了量子化学计算,并对计算结果进行了比较.结果表明,配体N3的2个非质子化的氮原子和胺基氮原子对最高占有轨道的贡献高于最低空轨道的贡献.这说明,这些原子易于提供电子,可以将配体作为组氨酸较理想的模型物用来合成SOD模型化合物.N, N-bis-(benzimidazol-2-ylmethyl)amine (N3) perchlorate was synthesized and characterized with elemental analysis, UV and IR spectroscopy. The crystal structure of N3 was determined by X-ray diffraction. According to the ligand model in the crystal structure and the lowest energy conformation model obtained with molecular mechanics method, the quantum chemistry calculation were performed by using Gaussian94 program. The results showed that the two non-protonated nitrogen atoms in ligand N3 and amine nitrogen atom can easily provide their electrons to metal ions because their electronic percentage in HOMO was higher than that in LUMO. So, the ligand would be as a perfectly mimic of histidine and used to synthesize SOD compounds.

关 键 词：合成 晶体结构 量子化学计算 N N-二(2-苯并咪唑亚甲基)胺 

分 类 号：O629.8[理学—有机化学]