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Abstract: In this article, we provide a theoretical discussion on the interactions between a template molecule and functional monomer(s) in the preparation of molecularly imprinted polymers (MIPs). Density functional theory (DFT) was used to compute the 3D structures, natural bond orbital, and binding energy in the template-monomer(s) complexes. Histamine (HA) and 2-(trifluoromethyl)acrylic acid (TFMAA) were, respectively, selected as the template and the monomer. The computational process was performed according to B3LYP method with 6-311 + (d,p) basis set under the different HAGÇôTFMAA ratios from 1:1 to 1:10. The computational results show that the HA-TFMAA complex at the ratio of 1:5 yields no consequence. Furthermore, the HA-TFMAA complex at the ratio of 1:5 allowed the minimum binding energy and the steadiest condition, with four hydrogen bonds. Configurational simulations and theoretical calculations of the template-monomer complex can be used as an appropriate guiding tool for manufacturing MIPs with high specificity and selectivity, thereby avoiding repeated experiments and wastage of substantial time and investment
Template and target information: histamine, HA
Author keywords: histamine, 2-(trifluoromethyl)acrylic acid, Molecularly imprinted polymers, Computational chemistry