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Reference type: Journal
Authors: Saloni J, Lipkowski P, Dasary SSR, Anjaneyulu Y, Yu HT, Hill GJr
Article Title: Theoretical study of molecular interactions of TNT, acrylic acid, and ethylene glycol dimethacrylate - Elements of molecularly imprinted polymer modeling process.
Publication date: 2011
Journal: Polymer
Volume: 52
Issue: (4)
Page numbers: 1206-1216.
DOI: 10.1016/j.polymer.2010.11.057
Alternative URL: http://www.sciencedirect.com/science/article/B6TXW-51N22BS-3/2/ea87e5335d845849823dca65c3ca7e3a

Abstract: This study aims to provide simple but reliable theoretical model for monomer selection for molecular imprinting towards detection of nitroaromatic compounds. Presented data show that molecular imprinted polymer/non-imprinted polymer (MIP/NIP) system can be characterized sufficiently by use of very simple model. This model provides detailed description (qualitative and quantitative) regarding hydrogen bonding between the template and polymeric matrix hence can become good theoretical tool for monomer selection. Ab initio DFT (Density Functional Theory) method has been applied for structural, solvent, and vibrational frequency calculations. Binding energy and IR spectra have been carefully evaluated. Additionally, experimental FT-IR spectroscopy has been conducted to validate the formation of hydrogen bonding between studied species
Template and target information: TNT, 2,4,6-trinitrotoluene, nitroaromatic compounds
Author keywords: Molecularly imprinted polymers, Monomer selection, MIP model

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