Selection of The Most Effective Monomer to Construct a Cholesterol Molecular Imprinted Polymer with Using by Density Functional Theory (DFT)
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1Department of chemical engineering, Faculty of renewable energies, Urmia University of Technology, Urmia, Iran
2Department of applied chemistry, Faculty of renewable energies, Urmia University of Technology, Urmia, Iran
3Department of chemical engineering, Faculty of renewable energies, Urmia University of Technology, Urmia, Iran
Using of molecular imprinted polymers (MIPs) to determination of cholesterol can increase the selectivity, stability and reduce costs. The formation of a complex between the cholesterol molecule as the template molecule and the functional monomer forming the MIP by self-assembly method is the first step in the formation of MIP. Therefore, molecular modeling and computational methods can have used to select the most suitable monomer for the MIP preparation process. In this study, 4 available functional monomers with electrochemical polymerization capability such as: parphenylenediamine (p-Phen), parahydroxy thiophenol (p-Hyd), paraaminothiophenol (p-Amin) and 2-mercaptobenzimidazole (2-Merc) were selected. Optimization of structures (cholesterol, monomers and complexes) was performed using Gaussian 09 software and density functional theory (DFT) at B3LYP level with a base set of G+31-6. According to the extracted data, the resulting complex between 2-mercaptobenzimidazole and cholesterol has the most stable energy state. Therefore, the MIP resulting from the electropolymerization of 2-mercaptobenzimidazole is expected to have the best interaction with the cholesterol molecule.
Molecular imprinted polymers (MIP); Computational method; Density functional theory (DFT); Cholesterol