Computational screening of functional monomers for bitertanol sensing using molecularly imprinted polymer

Pesticide residue monitoring in agricultural products is required by governments and organizations to minimize its toxic effects of pesticides in humans. Bitertanol is a fungicide used in various crops to control plant diseases but also poses harmful consequences in human health when misused. Molecularly imprinted polymers (MIPs) are artificial materials that can be used to selectively isolate and recover this substance from contaminated crops. In this work, we determined the best monomer to imprint bitertanol by evaluating the interaction between different functional monomers and bitertanol in the pre-polymer complex. Density functional theory used to optimize the structure of the complex and evaluate the interaction. The computational results showed that hydroquinone produces the most stable complex at 1:3 template-monomer ratio. The hydroxyl functionalities of hydroquinone can effectively form hydrogen bonds with the triazole ring and the hydroxyl group of bitertanol. Furthermore, parameters such as Mulliken atomic charges, bond lengths, and frontier molecular orbitals were also evaluated to confirm the formation of stable hydrogen bonds. This study can be used as a theoretical foundation for the preparation of MIPs for bitertanol using. (paper)