02515nas a2200229   4500008004100000022001400041245011300055210006900168260006700237300001200304490000700316520160600323653002801929653002501957653003601982653003202018653004102050100002302091700001602114700002902130856012602159       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.  uhttp://library.ncl.res.in/content/computational-strategies-understanding-nature-interaction-dioxin-imprinted-nanoporous-001694nas a2200157   4500008004100000245009700041210006900138260000800207300001400215490000800229520112100237100002201358700002301380700001601403856011701419       2017                        eng d00aMechanistic investigation of the carbon-iodine bond activation on the niobium-carbon cluster0 aMechanistic investigation of the carboniodine bond activation on  cSEP  a5335-53470 v2  3 a<p>The activation process of carbon-iodine (C-I) bond on neutral and cationic niobium metcars (Nb8C12) is investigated using density functional theory and related computational techniques. Metallocarbohedrenes or metcars are a class of stable metal-carbide clusters of specific stoichiometry and of great interest to cluster chemists since their first discovery. The detailed reaction mechanism along with the overall energy profile of the C-I dissociation reaction on niobium metcar and its cations is presented in this paper. The tunneling-corrected rate constants and their related reaction parameters such as the pre-exponential factor are also included alongside. The major differences between the reaction mechanism of the neutral and cationic metcars are also highlighted as well. Despite the available experimental results, the C-I bond dissociation on metcars has remained an unexplored problem in the theoretical and computational domains. Thus, the present investigation can fill in the gap and may also provide new insights provoking further developments in cluster and materials chemistry in future.</p>1 aSengupta, Turbasu1 aKhan, Muntazir, S.1 aPal, Sourav  uhttp://library.ncl.res.in/content/mechanistic-investigation-carbon-iodine-bond-activation-niobium-carbon-cluster