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Reference type: Journal
Authors: Aqababa H, Tabandeh M, Tabatabaei M, Hasheminejad M, Emadi M
Article Title: Computer-assisted design and synthesis of a highly selective smart adsorbent for extraction of clonazepam from human serum.
Publication date: 2013
Journal: Materials Science and Engineering: C
Volume: 33
Issue: (1)
Page numbers: 189-195.
DOI: 10.1016/j.msec.2012.08.029
Alternative URL: http://www.sciencedirect.com/science/article/pii/S0928493112003943

Abstract: A computational approach was applied to screen functional monomers and polymerization solvents for rational design of molecular imprinted polymers (MIPs) as smart adsorbents for solid-phase extraction of clonazepam (CLO) form human serum. The comparison of the computed binding energies of the complexes formed between the template and functional monomers was conducted. The primary computational results were corrected by taking into calculation both the basis set superposition error (BSSE) and the effect of the polymerization solvent using the counterpoise (CP) correction and the polarizable continuum model, respectively. Based on the theoretical calculations, trifluoromethyl acrylic acid (TFMAA) and acrylonitrile (ACN) were found as the best and the worst functional monomers, correspondingly. To test the accuracy of the computational results, three MIPs were synthesized by different functional monomers and their Langmuir-Freundlich (LF) isotherms were studied. The experimental results obtained confirmed the computational results and indicated that the MIP synthesized using TFMAA had the highest affinity for CLO in human serum despite the presence of a vast spectrum of ions
Template and target information: clonazepam, CLO
Author keywords: molecular imprinted polymer, Clonazepam, Smart adsorbent, Counterpoise correction, Basis set superposition error

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