naa a22 4500 510734995 CHVBK 20180411083006.0 cr unu---uuuuu 180411e20130301xx s 000 0 eng 10.1007/s12039-013-0381-2 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0381-2 Computational and experimental studies on oxalic acid imprinted polymer [Elektronische Daten] [KIRAN TADI, R MOTGHARE] 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. Graphical Abstract Density functional theory was applied to screen the number of acrylamide moles that interacts with one mole of oxalic acid and based on the optimized ratio, oxalic acid imprinted polymer was synthesized. The imprinted and nonimprinted polymers were characterized by rebinding studies. Indian Academy of Sciences, 2013 Computational approach nationallicence molecularly imprinted polymer nationallicence oxalic acid nationallicence adsorption studies nationallicence TADI KIRAN Department of Chemistry, Visvesvaraya National Institute of Technology, South Ambazari Road, 440 011, Nagpur, India aut MOTGHARE R. Department of Chemistry, Visvesvaraya National Institute of Technology, South Ambazari Road, 440 011, Nagpur, India aut Journal of Chemical Sciences Springer-Verlag 125/2(2013-03-01), 413-418 0974-3626 125:2<413 2013 125 12039 https://doi.org/10.1007/s12039-013-0381-2 text/html Onlinezugriff via DOI 1 brief-communication jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0381-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- TADI KIRAN Department of Chemistry, Visvesvaraya National Institute of Technology, South Ambazari Road, 440 011, Nagpur, India aut NATIONALLICENCE 700 1- MOTGHARE R. Department of Chemistry, Visvesvaraya National Institute of Technology, South Ambazari Road, 440 011, Nagpur, India aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer-Verlag 125/2(2013-03-01), 413-418 0974-3626 125:2<413 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer