Copiah-Lincoln Community College, 11 Co-Lin Circle, Natchez, Mississippi 39120, USA.
J Phys Chem A. 2013 Feb 21;117(7):1531-4. doi: 10.1021/jp2124839. Epub 2013 Feb 12.
The aim of this work is to serve as a guideline for the initial selection of monomer and solvent for the synthesis of the nitrocompound-based molecularly imprinted polymers, MIPs. Reported data include evaluation of six systems with the ability to form noncovalently bonded monomer-template complexes. These systems are represented by the following aliphatic and aromatic molecules: acrolein, acrylonitrile, 2,6-bisacrylamide, 4-ethylenebenzoic acid, methyl methacrylate, and 2-vinylpyridine. Cave models for selected monomers are also presented and supported by binding energy analysis under various conditions. Solvent effects on monomer-template binding energy have been studied for four solvents: acetone, acetonitrile, chloroform, and methanol. Additionally, systems such as 2,4-dinitrotoluene (2,4-DNT), 2,6-dinitrotoluene (2,6-DNT), pentachlorophenol (PCP), and 3,6-dichloro-2-methoxybenzoic acid (Dicamba) have been used to study selectivity of acrolein-based MIP toward TNT detection. The density functional theory, DFT, method has been used for all structural, vibrational frequency, and solvent calculations.
本工作旨在为硝基化合物为模板的分子印迹聚合物（MIPs）合成中单体和溶剂的初步选择提供指导。报告的数据包括对 6 种具有形成非共价键单体-模板配合物能力的体系的评价。这些体系由以下脂肪族和芳香族分子代表：丙烯醛、丙烯腈、2,6-双丙烯酰胺、4-乙烯基苯甲酸、甲基丙烯酸甲酯和 2-乙烯基吡啶。还提出了所选单体的空腔模型，并通过各种条件下的结合能分析进行了支持。研究了四种溶剂（丙酮、乙腈、氯仿和甲醇）对单体-模板结合能的溶剂效应。此外，还使用了 2,4-二硝基甲苯（2,4-DNT）、2,6-二硝基甲苯（2,6-DNT）、五氯苯酚（PCP）和 3,6-二氯-2-甲氧基苯甲酸（Dicamba）等体系研究了丙烯醛基 MIP 对 TNT 检测的选择性。所有结构、振动频率和溶剂计算均采用密度泛函理论（DFT）方法。
