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 tec...

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Bibliographic Details
Published in:Journal of polymer research 2023-04, Vol.30 (4), Article 142
Main Authors: Bichan, Mustafa J., Al-Bayati, Yehya K., AL-Abady, Faiz M., Awwadi, Firas F.
Format: Article
Language:English
Subjects:
Acrylamide
Adsorption
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Density functional theory
Density functionals
Homatropine
Imprinted polymers
Industrial Chemistry/Chemical Engineering
Mathematical analysis
Original Paper
Polymer industry
Polymer Sciences
Polymerization
Polymers
Quantum theory
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Summary: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).
ISSN:1022-9760
1572-8935
DOI:10.1007/s10965-023-03513-z