Computer Simulation Study on the Effect of Recognized Characteristics of Cotinine Imprinted Polymer with Different Functional Monomers

摘要

The geometry optimization, energy and binding energy (△E) of imprinted molecule with functional monomer was studied by Gaussian 03. The template molecule is cotinine and methacrylic acid, 2-(trifIuoromethyl)propenoic acid and acrylamide as functional monomer, respectively. The order of the binding energy of cotinine with the above monomers was discussed and the lowest binding energy is found with 2-(trifluoromethyl)propenoic acid. It is helpful to interpret experiment phenomena and found functional monomer selectivity.