Density Functional Theory Applied to Monitoring Pollutants Coupled with Molecular Imprinting Polymer

Resumo

Herein, quantum chemical calculations were performed to characterize the selective monomers interaction
with glyphosate analyte to obtain a highly selective polymer with molecular recognition of glyphosate
using Density Functional Theory (DFT) B3LYP method based on 6-31+g (d,p). The minimum energy state
was evaluated by calculating the interaction of the glyphosate with 20 different monomers (16 functional
and 4 structural monomers) for selective molecular imprinted polymer (MIP) in the molecular recognition
of the analyte. Both the functional monomers and solvent play a key role in specific synthesis. The study
reveals that ME2 (ethylene glycol dimethacrylate) is a structural monomer with the lowest interaction
energy. Quantum calculations were performed for the vacuum and solvents like water, acetonitrile, toluene,
methanol, and ethanol. Acrylic acid (MF3), methacrylic acid (MF10), and 2-acrylamido-2-methyl-1-
propane sulfonic acid (MF15) interact with glyphosate effectively in some most solvents they had more
favorable lower interaction energy. The result showed a complete set of information that allows selecting
the most promising functional monomers with better interaction with the analyte. To avoid the expensive
and time-consuming standard analytical determination methods, thus an alternative simple, rapid, green,
and highly selective detection methods have been developed for MIP through computer simulation. It
allows a good pathway in the experimental synthesis of MIP with high selectivity and efficiency. It also
facilitates time optimization, and reagent helps make computational simulations a new environmentally
friendly application.