基于硼亲和分子印迹策略的MOF/MIPs对沙丁胺醇的选择性吸附和计算模拟  

Selective Adsorption and Computational Simulation of MOF/MIPs Based on Boron-affinity Molecular Imprinting Strategy on Salbutamol

作　　者：李欣 周颖[1] 王鼎南 裴勇 武斌[4] 张宜明[1] LI Xin;ZHOU Ying;WANG Dingnan;PEI Yong;WU Bin;ZHANG Yiming(College of Food and Health,Zhejiang A&F University,Hangzhou 311300,China;Institute of Zhejiang Aquatic Product Technology,Hangzhou 310023,China;College of Chemistry of Xiangtan University,Xiangtan 411105,China;College of Mathematics and Computer Science,Zhejiang A&F University,Hangzhou 311300,China)

机构地区：[1]浙江农林大学食品与健康学院,杭州311300 [2]浙江省水产推广技术总站,杭州310023 [3]湘潭大学化学学院,湘潭411105 [4]浙江农林大学数学与计算机科学学院,杭州311300

出　　处：《高等学校化学学报》2024年第1期136-144,共9页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:32072298);浙江省重点研发计划项目(批准号:2022C02028);浙江省“领雁”研发攻关计划项目(批准号:2023C02039)资助.

摘　　要：为了探索所构筑的硼酸功能化金属有机框架(MOF)表面印迹材料(FSU-BA@MIP)对底物的亲和识别能力,对FSU-BA@MIP的金属-有机骨架材料(UiO-66-BA)中的3-羧基苯硼酸配体与沙丁胺醇间的硼亲和作用进行计算,再采用密度泛函理论(DFT)对FSU-BA@MIP材料对沙丁胺醇的选择性机理进行模拟,最后进行选择性实验.计算结果表明,离子化的3-羧基苯硼酸与沙丁胺醇间存在的氢键作用使得这两种物质有较强的作用力,更容易形成硼酸环酯;与竞争物质相比,UiO-66-BA与沙丁胺醇的结合能与反应能最低,说明所形成的FSU-BA@MIP印迹材料对底物沙丁胺醇具有特异性吸附.分析结果与实验得到的沙丁胺醇的最高吸附量一致,说明UiO-66-BA是一种可用于分析顺式二醇化合物的理想硼酸功能化材料.To explore the affinity recognition ability of the constructed boronic acid-functionalized metal-organic framework(MOF)-derived surface imprinting material(FSU-BA@MIP)for the substrate,the boron affinity between 3-carboxyphenylboric acid ligand of the metal-organic framework(UiO-66-BA)of FSU-BA@MIP and salbutamol was calculated and explained.The density functional theory(DFT)calculation and selectivity test were used to evaluate the selectivity mechanism of FSU-BA@MIP for salbutamol.The results show that the hydrogen bond between the charged 3-carboxyphenylboric acid and salbutamol makes them have a strong force,and it is easier to form boronic acid cyclic ester.In addition,compared with the competing substances,the lowest binding energy and reaction energy of UiO-66-BA and salbutamol indicate that FSU-BA@MIP has a specific adsorption of salbutamol,and the analytical results are consistent with the highest adsorption data of salbutamol obtained from the experiment.Therefore,UiO-66-BA is an ideal boric acid functional material for the analysis of cis-diol compounds.

关 键 词：硼亲和 分子印迹聚合物 金属有机框架 沙丁胺醇 计算模拟 

分 类 号：O641.3[理学—物理化学]