Abstract

The selection of functional monomers for the synthesis of dimethylamilamine (DMAA) Molecular Imprinting Polymers (MIPs) was conducted by non-covalent interaction screening, which formed hydrogen bonding with DMAA, as the template. The analysis of the MIPs template complex was accomplished by quantum-mechanical calculations using Density Functional Theory (DFT) B3LYP with 6-311G basis set based on the Gibbs free energy and binding energy, using Gaussian software. The results revealed the monomers formed hydrogen bonding interaction and the reaction is spontaneous. The optimum binding energy indicates a stable complex formation and well-formed MIPs. The results showed the selected functional monomers, which are acid 2-acrylamide-1-ethanasulphonate (ΔG=-12.06kcal/mol; ΔE = -27.37 kcal/mol), itaconic acid (ΔG = -11.63 kcal/mol; ΔE = -20.35 kcal/mol), methacrylic acid (ΔG = -5.22 kcal/mol; ΔE = -17.66 kcal/mol), acrylic acid (ΔG = -0.19 kcal/mol; ΔE = -11.36 kcal/mol), N-(2-hydroxyethyl) acrylamide (ΔG = -4.71 kcal/mol; ΔE = -16.66 kcal/mol), methyl 6-O-metacryloil-α-d-glucoside (ΔG = -3.86 kcal/mol; ΔE = -16.59 kcal/mol) and acrylamide (ΔG = -0.94 kcal/mol; ΔE = -12.39 kcal/mol). Theoretically, the seven functional monomers could be selected for consideration in the MIPs synthesis of DMAA with relatively good selectivity.

Key words: Dimethylamylamine, Doping, MIPs, Gibbs Free Energy, Binding Energy