NDLI: Computational and experimental investigation of 4-nitrotoluene molecularly imprinted polymers

Content Provider	IEEE Xplore Digital Library
Author	Yun Liu Lifei Wu Liquan Sun Aiqin Luo
Copyright Year	2011
Description	Author affiliation: School of Life Science, Beijing Institute of Technology, 100081, China (Yun Liu; Lifei Wu; Liquan Sun; Aiqin Luo)
Abstract	The density functional (DFT) method with the hybrid B3LYP exchange-correlation functional was proposed to study the intermolecular interactions between template and functional monomers at the prepolymerisation step. In the present work, 4-nitrotoluene (PNT) was chosen as the template. Six widely used functional monomers, methacrylic acid (MAA), acrylamide, 2-vinylpyridine, 4-vinylpyridine, methacrylamide and methyl methacrylate, were compared theoretically as the candidates for MIPs preparation. The computing result showing that MAA was a better functional monomer to prepare PNT molecularly imprinted polymers(MIPs). The attained complexes were optimised, and changes in the interaction energies, and atomic charges were used to predict the types of interactions existing in prepolymerisation complexes. Based on the conformational analysis and the calculated binding energies of PNT and MAA molecular systems, we have synthesize PNT molecularly imprinted polymers. The separation capability of this MIPs to PNT and its analog was evaluated when it worked as a HPLC column filling. The experimental results showed that the MIPs has an selective distinguish ability for PNT and its analog.
Starting Page	8140
Ending Page	8143
File Size	419309
Page Count	4
File Format	PDF
ISBN	9781424491728
e-ISBN	9781424491711
DOI	10.1109/RSETE.2011.5964045
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2011-06-24
Publisher Place	China
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Computational modeling Molecularly imprinted Selective distinguish ability Plastics Polymers Nitrogen Dispersion Methanol Chromatographic columns
Content Type	Text
Resource Type	Article

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