Molecularly imprinted polymers for detection of explosives: computational study on molecular interactions of 2,6-dinitrotoluene and methacrylic acid complex

Molecularly imprinted polymers can be used for molecular recognition and design of detection devices. During molecular imprinting, a monomer, such as methacrylic acid, is used to encapsulate a template like an explosive. Selective lock-key system build through specific intermolecular interactions is formed. The 2,6-dinitrotoluene has been chosen for this study as an example of highly energetic material whose detection is in demand. This study presents density functional theory and MP2 calculations on structural and vibrational properties of dinitrotoluene-methacrylic acid complex as well as description of the nature of interactions within this complex. Additionally, theoretical and experimental IR spectra along with vibrational assignments are reported.