02516nas a2200229   4500008004100000022001400041245011300055210006900168260006700237300001200304490000700316520160600323653002801929653002501957653003601982653003202018653004102050100002302091700001602114700002902130856012702159       2015                        eng d  a0952-349900aComputational strategies for understanding the nature of interaction in dioxin imprinted nanoporous trappers0 aComputational strategies for understanding the nature of interac  a111 RIVER ST, HOBOKEN 07030-5774, NJ USAbWILEY-BLACKWELLcJUL  a427-4370 v283 a<p>A new computational model capable of understanding the nature of interactions in signature complexes formed between the template(2,3,7,8-tetrachlorodibenzo-p dioxin (TCDD)) and the functional monomers (methacrylic acid (MAA)) using density functional theory (DFT) has been designed. The polymer precursors were optimized for geometries in polymerization media, computing the interaction energies between template molecules and functional monomers of transient pre-polymerized complexes (PPC), and structural and vibrational properties reference to theoretical infrared spectra were computed using DFT of B3LYP/6 311+G(d,p) hybrid functional method. Atom in molecule theory was used to analyze the hydrogen-bonding characteristics of PPC of MAA-TCDD. Considering the theoretical titrations conducted in a virtual solvent box, it was found that the 1:4 molar ratio was required to form the most stable PPC in a given solvent system. The electron density plots indicate strong hydrogen bonding as shown by the 2pz dominant highest occupied molecular orbital (HOMO) character that could be the preferable sites of binding for target molecule, TCDD. Considering HOMO approach, the active adsorption sites in molecularly imprinted polymer was modeled to get insight on molecular recognition property for targeted molecule, TCDD. The proposed computational protocol is simple, accurate, and novel to design the polymer and is useful to predict the properties of polymer systems than the conventional theoretical analysis of template-monomer interactions. Copyright (c) 2015 John Wiley &amp; Sons, Ltd.</p>10acarcinogenic pollutants10acomputer simulations10aDensity Functional Theory (DFT)10aintermolecular interactions10aMolecularly Imprinted Polymers (MIP)1 aKhan, Muntazir, S.1 aPal, Sourav1 aKrupadam, Reddithota, J.  uhttps://library.ncl.res.in/content/computational-strategies-understanding-nature-interaction-dioxin-imprinted-nanoporous-0