Computational design of a molecularly imprinted polymer to cyhalothrin

The primary objective of this study was to utilize high-level density functional theory calculations to optimize the synthetic parameters for a molecularly imprinted polymer (MIP) targeting cyhalothrin, a synthetic pyrethroid insecticide. A systematic structural and energetic analysis was performed to investigate various functional monomers, solvents, and cross-linker agents in order to obtain the optimal MIP synthetic conditions. The main findings indicate that p-vinylbenzoic acid, is the optimal functional monomer, chloroform are effective solvents, and pentaerythritol triacrylate is the recommended cross-linking agent. We firmly believe that this rational design offers valuable insights to experimentalists seeking to efficiently synthesize a MIP for the selective extraction of this widely used insecticide, thereby avoiding wasted laboratory resources and achieving high extraction yields.