Development of supramolecular-based molecularly imprinted polymers for selective recognition toward herbicides

This study presents the design of supramolecularly functionalised molecularly imprinted polymers (MIPs) by incorporating cucurbit[6]uril (CB[6]) as a functional monomer through bulk polymerisation to enhance selective molecular recognition in aqueous environments. The prepared MIPs were successfully synthesised and characterised, confirming the formation of amorphous polymer networks with accessible porous structures. Among the synthesised polymers, an optimised monomer composition exhibited the highest surface area (27.09 m2 g−1) and demonstrated superior adsorption performance toward a model triazine herbicide, achieving a removal efficiency of 83.17% with an imprinting factor of 1.82 under optimised conditions. The adsorption behaviour followed pseudo-second-order kinetics and was well described by the Langmuir isotherm, indicating monolayer adsorption. Thermodynamic analysis suggested an exothermic adsorption process. To gain molecular-level insight into the recognition mechanism, density functional theory (DFT) calculations were performed to evaluate the host–guest interactions between CB[6] and the target molecule. The computational results revealed favourable binding interactions, supporting the experimentally observed selectivity. Overall, this work demonstrates that supramolecular functional monomers, combined with theoretical modelling, offer an effective strategy for designing advanced MIPs with enhanced selectivity for adsorption-based applications.

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