高等学校化学学报2024，Vol.45Issue(1)：19-27,9.DOI:10.7503/cjcu20230348
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
摘要
Abstract
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Key words
Boron-affinity/Molecularly imprinted polymer/Metal-organic framework/Salbutamol/Computational simulation分类
化学化工引用本文复制引用
李欣,周颖,王鼎南,裴勇,武斌,张宜明..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[J].高等学校化学学报,2024,45(1):19-27,9.基金项目
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)和浙江省"领雁"研发攻关计划项目(批准号:2023C02039)资助.Supported by the National Natural Science Foundation of China(No.32072298),the Key R&D Program of Zhejiang Province,China(No.2022C02028)and the"Leading Wild Goose"R&D Project of Zhejiang Province,China(No.2023C02039). （批准号:32072298）
