Abstract:

 Quantum chemistry density functional theory (DFT) method was used to simulate the pre-organization of template and functional monomer, the geometry optimization, the bonding situation, the NBO charge and the binding energies of the imprinted molecule with the functional monomer at different proportions by means of B3LYP/6\|31G(d,p) with atrazine as template molecule and trifluoromethacrylic acid (TFMAA) as functional monomer. The molecular imprinting mechanism and interaction strength of atrazine and TFMAA were discussed. Results indicate that generally, atrazine and TFMAA form ordered compounds via the hydrogen bonding interactions. The compounds were mutual remedy in the molecular structure. The polymer with a ratio of atrazine-TFMAA (1 ∶6) had the lowest binding energy and the maximum charge transfer trend. The compounds had seven active sites of hydrogen bonds.

Key words: atrazine, trifluoromethacrylic acid(TFMAA), molecular imprinting, hydrogen bond, computer simulation