MIPs logo MIPdatabase      MIP2020 Conference logo Use this space
Custom Search
Reference type: Journal
Authors: Han Y, Gu LL, Zhang MX, Li ZJ, Yang WM, Tang XN, Xie G
Article Title: Computer-aided design of molecularly imprinted polymers for recognition of atrazine.
Publication date: 2017
Journal: Computational and Theoretical Chemistry
Volume: 1121
Page numbers: 29-34.
DOI: 10.1016/j.comptc.2017.10.011
Alternative URL: http://www.sciencedirect.com/science/article/pii/S2210271X17304504

Abstract: Density functional theory (DFT) method was performed to preliminarily select monomers and solvents for the preparation of atrazine molecularly imprinted polymers (MIPs). The probabilities of forming non-covalently bonded complexation between the template and five commonly used monomers were evaluated by electronic interaction energy. These monomers involved acrylic acid, methacrylic acid, 2-(trifluoromethyl) acrylic acid, acrylamide and 4-vinylpyridine. The most stable conformations of atrazine-monomer complex were selected and the electronic interaction energies of each interaction site were analyzed. Solvent effect was studied using the Polarizable Continuum Model (PCM) for the following five solvents: acetonitrile, dichloromethane, methanol, tetrahydrofuran and toluene. Thermodynamics analysis implied that less polar medium and lower temperature is favourable for pre-polymerization process. A method was provided to properly choose function monomer or co-monomers, solvents and pre-polymerization conditions in the preparation process of MIPs, which will be useful to the synthesis of MIPs for detecting atrazine
Template and target information: atrazine
Author keywords: Molecularly imprinted polymers, molecular modeling, Density functional theory, atrazine

  mipdatabase.com logo imprinters do it in bulk shirt  Science Teacher peptide mug    Magnet featuring the template Atrazine

Molecules Special Issue call      Appeal for information


Join the Society for Molecular Imprinting
Logo of the Society for Molecular Imprinting

New items RSS feed
new items RSS feed  View latest updates

Sign-up for e-mail updates:
Choose between receiving an occasional newsletter or more frequent e-mail alerts.
Click here to go to the sign-up page.

Is your name elemental or peptidic? Enter your name and find out by clicking either of the buttons below!
Other products you may like:
view listings for MIP books on eBay:

Mickey Mouse 90th Anniversary banner