Theoretical study of molecularly imprinted polymers prepared for homatropine methylbromide

Homatropine Methylbromide (HMB) has been used as a template to synthesize two novel molecularly imprinted polymers (MIPs), HMB-MIP 1 and HMB-MIP 2 , which correspond to the use of two different functional monomers (FMs), methyl acrylate (MA) and acrylamide (AM), respectively. The IR, SEM and TGA techniques are used to characterize these MIPs. Then, their binding characteristics to HMB were evaluated in terms of adsorption isotherm. Density Functional Theory (DFT) calculations were used to study the structures of each of the pre-polymerized complexes, (HMB-Complex 1 and HMB-Complex 2 refers for HMB-MIP 1 and HMB-MIP 2 , respectively. The study includes calculating the complexation energies and Gibbs free energies of the two complexes. The presence and strength of the non-covalent interactions within pre-polymerized complexes were examined using Quantum Theory of Atoms in Molecules (QTAIM).