阿特拉津与三氟甲基丙烯酸单体分子印迹的相互作用理论

 采用B3LYP方法和6-31G(d,p)基组, 以阿特拉津（Atrazine）为印迹分子, 三氟甲基丙烯酸(TFMAA)为功能单体, 运用量子化学密度泛函方法模拟印迹分子与功能单体分子印迹聚合物预组装体系的构型, 并讨论了印迹分子与功能单体在其印迹比例不同时形成复合物的成键情况、 NBO电荷的变化、 反应的结合能及Atrazine与TFMAA分子印迹的作用原理及其相互作用的强弱. 计算结果表明: Atrazine印迹分子与TFMAA功能单体通过氢键的相互作用形成分子结构互补的有序状态复合物, 当印迹分子与功能单体印迹比例为1 ∶6时, 其复合物的结合能最低, 电荷转移趋势最大, 复合物中有7个氢键作用活性位点.

Molecular Imprinted Interaction between Atrazine and TFMAA

Quantum chemistry density functional theory(DFT) method was used to simulate the pre-organization of template and functional monomer,the geometry optimization,the bonding situation,the NBO charge and the binding energies of the imprinted molecule with the functional monomer at different proportions by means of B3LYP/6-31G(d,p) with atrazine as template molecule and trifluoromethacrylic acid(TFMAA) as functional monomer.The molecular imprinting mechanism and interaction strength of atrazine and TFMAA were discussed.Results indicate that generally,atrazine and TFMAA form ordered compounds via the hydrogen bonding interactions.The compounds were mutual remedy in the molecular structure.The polymer with a ratio of atrazine-TFMAA(1 ∶ 6) had the lowest binding energy and the maximum charge transfer trend.The compounds had seven active sites of hydrogen bonds.