二苯并咪唑丙烷高氯酸盐的晶体结构和量子化学计算  

Crystal Structure and Quantum Chemistry Calculation of Bis-benzimidazolylpropane Perchlorate

作　　者：孙云[1] 刘晓红[1,2] 张欣[1] 宋海斌[3] 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]清华大学化学系有机磷化学重点实验室,北京100084 [3]南开大学化学学院

出　　处：《Chinese Journal of Structural Chemistry》2004年第7期803-807,共5页结构化学（英文）

基　　金：天津市教委自然科学基金(No. 97202)资助项目

摘　　要：合成了二齿配体二苯并咪唑丙烷(tbz), 对该配体进行了元素分析、紫外和红外表征;采用X-射线衍射方法测定了该配体高氯酸盐的晶体结构, 晶体学参数如下: C17H17N4O4Cl, Mr = 376.80, a = 0.8486(3), b = 1.3766(4), c = 1.4893(4) nm, b = 103.153(6), V = 1.6940(11) nm3, Dc = 1.477 g/cm3, Z = 4, F(000) =784, m = 0.258 mm-1,空间群为P21/n。文章讨论了二苯并咪唑丙烷(tbz)、质子化二苯并咪唑丙烷及配体tbz在配合物中的构象变化, 运用G98程序对二苯并咪唑丙烷(tbz)及其质子化的二苯并咪唑丙烷分别进行了量子化学计算。The didentate ligand of bis-benzimidazolylpropane (tbz) has been synthesized and characterized by elemental analysis, UV and IR spectroscopy. The crystal structure of tbz(.)HClO(4) was determined by X-ray diffraction, obtaining the following crystal data: C17H17N4O4Cl, M-r = 376.80, a = 0.8468(3), b = 1.3766(4), c = 1.4893(4) nm, beta = 103.15(6)degrees, V = 1.6940(11) nm(3), D-c = 1.477 g/cm(3), Z = 4, F(000) = 784, mu = 0.258 mm(-1) and space group P2(1)/n. In this paper, the conformation changes between bis-benzimidazolylpropane (tbz), protonated tbz and tbz in their complexes were discussed and the quantum chemistry calculations for tbz and protonated tbz were performed by G98 program.

关 键 词：二苯并咪唑丙烷 高氯酸盐 晶体结构 量子化学 

分 类 号：O626[理学—有机化学]