Document Detail


Theoretical Investigation on Monomer and Solvent Selection for Molecular Imprinting of Nitrocompounds.
MedLine Citation:
PMID:  23343136     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The aim of this work is to serve as a guideline for the initial selection of monomer and solvent for the synthesis of the nitrocompound - based molecularly imprinted polymers, MIPs. Reported data includes evaluation of six systems with ability to form non-covalently bonded monomer-template complexes. These systems are represented by the following aliphatic and aromatic molecules: acrolein, acrylonitrile, 2, 6-bisacryloamide, 4-ethylene benzoic acid, methyl methacrylate, and 2-vinyl pyridine. Cave models for selected monomers are also presented and supported by binding energy analysis under various conditions. Solvent effects on monomer-template binding energy have been studied for four solvents: acetone, acetonitrile, chloroform, and methanol. Additionally, systems such as: 2,4-dinitrotoluene, 2,4-DNT; 2,6-dinitrotoluene, 2,6-DNT; pentachlorophenol, PCP; and 3,6-dichloro-2-methoxy benzoic acid, Dicamba, have been used to study selectivity of acrolein based MIP towards TNT detection. Density Functional Theory, DFT, method has been used for all structural, vibrational frequency and solvent calculations.
Authors:
Julia M Saloni; Kiara Walker; Glake Alton Hill
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-23
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-24     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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