芳香基双咪唑配体的合成及量子化学计算  

Synthesis and Quantum Chemical Calculation of Aromatic Ligand with Two Imidazole

作　　者：陈宏[1] 陈友存[2] 程乐华[1] 汤家华[1] 

机构地区：[1]巢湖学院化学化工与生命科学学院,安徽省巢湖市居巢区半汤镇238000 [2]安庆师范学院化学化工学院

出　　处：《光谱实验室》2013年第6期2727-2732,共6页Chinese Journal of Spectroscopy Laboratory

基　　金：国家自然科学基金资助项目(No.20771006);安徽省高校省级科学研究项目(项目编号:KJ2013B164);巢湖学院校级科研机构专项项目(XLY-201218)

摘　　要：选用邻二氯甲基苯与咪唑为原料,合成[1,2-二(N-咪唑基甲基)苯]芳香基双咪唑配体,通过IR光谱和元素分析对配体进行表征。使用HF/6-31G(d)方法对该配体进行了量子化学计算,运用振动分析获得红外光谱,通过理论计算的IR光谱与实验获得的IR光谱特征峰位置较为吻合,并探讨配体的成键特征、前线分子轨道组成及原子净电荷布居规律,分析活性原子的特征。结果表明,配体的端基N原子具有较高的活性,易于同金属原子配位。The aromatic ligand with two imidazole, [1, 2-bis （imidazol-l-ylmethyl）benzene dihydrate ] was synthesize by 1, 2-his （chloromethyl） benzene and imidazole. The ligand was characterized by IR and elemental analysis. The quantum chemical calculation was used for the ligand by means of HF/6-31G（d）,the assignment of IR spectra has been obtained by vibration analysis,the results show that the IR spectrum of theoretical calculation is consistent with the characteristic peaks of experiment,then discuss the bonding character, frontier molecular orbitals and the mulliker charge distribution,it prove that the terminal nitrogen of the ligand has high activity and is easy to coordinate to metal atom.

关 键 词：咪唑 芳香基 量子化学计算 合成 

分 类 号：O625.11[理学—有机化学] O657.33[理学—化学]