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

Hui-Min Bi1,*, Jun-Ping Hu1, Yan Liu1, Xing-Quan Chai1, Li-Xiong Tong1 and Chun-Hua Dong1,2

1Handan Key Laboratory of Organic Small Molecule Materials, Handan College, Handan 056002, Hebei Province, P.R. China

2Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P.R. China

*Corresponding author: E-mail:


The geometry optimization, energy and binding energy (DE) of imprinted molecule with functional monomer was studied by Gaussian 03. The template molecule is cotinine and methacrylic acid, 2-(trifluoromethyl)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.


Cotinine, Molecularly imprinted polymer, Functional monomer, Computer simulation.

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