沙丁胺醇与三氟甲基丙烯酸印迹作用的理论研究

Computational simulation on molecular imprinted mechanism between salbutamol and trifluoromethacrylic acid

以沙丁胺醇(SAL)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理论(DFT)的LC-WPBE方法和6-31G(d,p)基组,模拟SAL印迹分子与TFMAA功能单体形成稳定复合物的构型,讨论了其稳定复合物的成键作用位点及数目、自然键轨道(NBO)电荷的转移及其反应的结合能,探讨了SAL与TFMAA相互作用的原理及分子印迹中溶剂的影响.模拟计算结果表明,SAL与TFMAA印迹比例为1∶4,以氯仿为溶剂时,合成的复合物能量最低,吸附性更强.

Salbutamol （SAL） was taken as a template molecule, and trifluoromethacrylic acid （TF- MAA） was taken as functional monomer. Density functional theory （DFT） at the LC-WPBE/ 6- 31G（d, p） level was used to investigate the geometry configurations optimization, the action sites, the natural bond orbital （NBO） charges, the binding energies of the imprinted molecule, and the sol- vation energy. The mechanism between SAL and TFMAA was discussed. The results show that the polymer with a ratio of SAL-TFMAA（1： 4） in chloroform had the lowest binding energy and the best adsorption capacity.