Study on monomer suitability toward the template in molecularly imprinted polymer: An ab initio approach

► Study on monomer suitability toward Trp for MIP synthesis using MP2 method. ► Frequency calculations based on DFT at B3lyp employing 6-31+g (2d, 2p) level. ► The best binding score for complexation with Trp was found using p-NPA as monomer. ► Experimental and theoretical FT-IR frequency values of Trp and p-NPA well-matched.