Abstract
In this article we present a model for molecularly imprinted polymers, which considers both complexation processes in the pre-polymerization mixture and adsorption in the imprinted structures within a single consistent framework. As a case study we investigate MAA/EGDMA polymers imprinted with pyrazine and pyrimidine. A polymer imprinted with pyrazine shows substantial selectivity towards pyrazine over pyrimidine, thus exhibiting molecular recognition, whereas the pyrimidine imprinted structure shows no preferential adsorption of the template. Binding sites responsible for the molecular recognition of pyrazine involve one MAA molecule and one EGDMA molecule, forming associations with the two functional groups of the pyrazine molecule. Presence of these specific sites in the pyrazine imprinted system and lack of the analogous sites in the pyrimidine imprinted system is directly linked to the complexation processes in the pre-polymerization solution. These processes are quite different for pyrazine and pyrimidine as a result of both enthalpic and entropic effects.
Highlights
A recent, excellent review by Nicholls and co-workers highlights an important and growing role of computer simulations and theoretical approaches in the field of molecularly imprinted polymers (MIPs) [1]
We considered a system based on methacrylic acid (MAA) and ethylene glycol dimethacrylate (EGDMA) and templated with pyridine in a chloroform solution
We consider methacrylic acid (MAA) as the functional monomer and ethylene glycol dimethacrylate (EGDMA) as the cross-linker, since these are some of the most commonly used components in MIP synthesis, and a significant number of well documented, reference systems are based on MAA and EGDMA [2,20]
Summary
A recent, excellent review by Nicholls and co-workers highlights an important and growing role of computer simulations and theoretical approaches in the field of molecularly imprinted polymers (MIPs) [1]. Common stages of a MIP’s lifecycle include preparation of a pre-polymerization mixture, initiation and polymerization, template and solvent removal and, the actual function of the material as an adsorbent, chromatographic stationary phase or in some other capacity. Computer simulations can provide important fundamental insights into the molecular details of the processes associated with all these stages, guiding the design and optimization of new materials. The extent of complexation between the functional monomers and template in the pre-polymerization mixture is commonly singled out as the defining factor for the success of non-covalent imprinting protocol. A number of important results emerged from these studies, including computational screening protocols to identify the most promising functional monomers for a particular template based on the strength of their interaction and degree of complementarity [3,4,5]
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