molecularly imprinted polymers (MIPs), volatile organic compounds, sensing, air quality control
Molecularly imprinted polymers (MIPs) have been playing an increasingly important role in volatile organic compound (VOC) sensing for air quality control. The unique feature of these materials is their biomimetic molecular recognition functionality. Theoretical chemistry can advance our ability to design and synthesize new MIPs with specific functions, providing valuable insight into the system with detailed atomistic level, and therefore are able to explain microscopic behavior. In this work, we have studied the interaction of pyridine, as a recognition element, with methacrylic acid as the functional monomer, in a pre-polymerization step in the formation of a specific molecularly imprinted polymer. Ethylene glycol dimethacrylate have been proposed as the cross-linker and chloroform as the solvent. In addition, we investigate adsorption of toluene and benzene in the MIP structure. The aim is to test whether the model is able to recognize pyridine among these similar species and to explore the theoretical sensitivity range of these materials toward pyridine and other VOCs. Another test of the model is its ability to exhibit preferential adsorption of toluene over benzene as has been observed experimentally in similar systems. Quantum chemistry calculations were performed at M052X/6-311++g(d,p) level. The binding characteristics of the imprinted polymer were examinated in detail.