Authors: Riahi S
, Eynollahi S
, Ganjali MR
, Norouzi P
Computational Approach to Investigation of Template/Monomer Complex in Imprinted Polymers; Dinitrobenzene Sensor.
Publication date: 2010
Journal: International Journal of Electrochemical Science
Alternative URL: http://www.electrochemsci.org/papers/vol5/5040509.pdf
Abstract: In this research a computational approach was applied to screening the mechanism of imprinting polymers. Semi-empirical PM3 and HF/6-31G methods were carried out for molecules optimization and calculation of intra molecular interaction. MAA (Methacrylic acid), the most commonly used functional monomer was chosen as functional monomer and EGDMA (Etylen glycol dimetacrilic acid) was chosen as cross linker for Dinitrobenzene (DNB) imprinting polymer. It was found that 1:4 ratios of template: functional monomers were the most stable conformation
Template and target information: dinitrobenzene, DNB
Author keywords: computational approach, imprinted polymer, chemometrics, Interaction energy, HF
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