Computational approach plays an important role to pre-evaluate the interactions between template and functional monomer, so that to choose functional monomer having stronger interactions with template during synthesis of molecularly imprinted polymers (MIPs). Hence template-monomer interactions in pre-polymerization were mainly focused. In this paper, computational chemistry was applied to screen the number of mol of functional monomer that interacts with one mol of template. Intermolecular interactions between oxalic acid and acrylamide have been investigated. The binding energies ΔEbind were calculated by DFT (B3LYP) level of theory with the 6-31+G(d,p) basis set. It was found that four mol of acrylamide were sufficient to interact with one mol of oxalic acid in the pre-polymerization mixture. Four possible conformations and frequency calculations were performed to locate minima. Oxalic acid specific bulk polymer was obtained by the thermal initiated free radical co-polymerization of acrylamide and ethylene glycol dimethacrylate with oxalic acid as template and acetonitrile as porogen. The synthesized MIP efficiently adsorbed oxalic acid from aqueous solutions. The binding parameters of MIP and non-imprinted polymer (NIP) were compared by Freundlich and Langmuir adsorption isotherms. © 2013 Indian Academy of Sciences.