In this study

the pre-organization system of molecularly imprinted polymer with oleanolic acid as template

2-(trifluoromethyl) acrylic acid (TFMAA)

methacrylic acid (MAA)

acrylamide (AM)

and 4-vinylpyridine (4-VP) as functional monomers

chloroform

tetrahydrofuran (THF)

ethanol

methanol

and acetone as solvents was studied by computational methods. The density functional theory (DFT) and ONIOM method was used to investigate the geometry optimization

active sites

natural bond orbital charges

binding energies of the imprinted molecule. The solvation energy of template and monomer in different solvent was calculated using self-consistent reaction field of polarizable con-tinuum model approach (CPCM). The theoretical results showed that the compound of the ratio of OA-TFMAA (1:1) had the highest binding energy (-70. 99kJ•mol

-1

) and the most stable structure

and the solvation energy for template and monomer in chloroform were lower than that in THF

ethanol

methanol

and acetone. The corresponding experimental results were used to verify the simulation results. Meanwhile

the polymers were characterized by using scanning electron microscopy

fourier transform infrared spectrum

and adsorption experiments. The experimental result is completely consistent with the theoretic analysis

which indicates that the computer simulations can provide a route to more efficient MIP design strategies.