Computational Modeling and Theoretical Calculations on the Interactions between Spermidine and Functional Monomer Methacrylic Acid in a Molecularly Imprinted PolymerReport as inadecuate




Computational Modeling and Theoretical Calculations on the Interactions between Spermidine and Functional Monomer Methacrylic Acid in a Molecularly Imprinted Polymer - Download this document for free, or read online. Document in PDF available to download.

Journal of Chemistry - Volume 2015 2015, Article ID 216983, 9 pages -

Research Article

School of Liquor and Food Engineering, Guizhou University, Guiyang 550025, China

College of Food Safety, Guizhou Medical University, Guiyang 550025, China

Key Laboratory of Agricultural and Animal Products Store and Processing of Guizhou Province, Guiyang 550025, China

Received 28 September 2015; Accepted 19 November 2015

Academic Editor: Zhonghua Ma

Copyright © 2015 Yujie Huang and Qiujin Zhu. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

This paper theoretically investigates interactions between a template and functional monomer required for synthesizing an efficient molecularly imprinted polymer MIP. We employed density functional theory DFT to compute geometry, single-point energy, and binding energy of an MIP system, where spermidine SPD and methacrylic acid MAA were selected as template and functional monomer, respectively. The geometry was calculated by using B3LYP method with 6-31+d basis set. Furthermore, 6-311++d, p basis set was used to compute the single-point energy of the above geometry. The optimized geometries at different template to functional monomer molar ratios, mode of bonding between template and functional monomer, changes in charge on natural bond orbital NBO, and binding energy were analyzed. The simulation results show that SPD and MAA form a stable complex via hydrogen bonding. At 1 : 5 SPD to MAA ratio, the binding energy is minimum, while the amount of transferred charge between the molecules is maximum; SPD and MAA form a stable complex at 1 : 5 molar ratio through six hydrogen bonds. Optimizing structure of template-functional monomer complex, through computational modeling prior synthesis, significantly contributes towards choosing a suitable pair of template-functional monomer that yields an efficient MIP with high specificity and selectivity.





Author: Yujie Huang and Qiujin Zhu

Source: https://www.hindawi.com/



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