Determination of Gluconate Binding Properties on Magnetite Surface and Investigation of Carboxymethylation and Hydrazination Mechanisms of the Gluconated Magnetite Surface: A Computational Study

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dc.contributor.authorÖztürk, Işılay
dc.contributor.authorŞanlıer, Şenay
dc.contributor.authorKınal, Armağan
dc.date.accessioned2021-05-03T21:18:34Z
dc.date.available2021-05-03T21:18:34Z
dc.date.issued2020
dc.departmentEge Üniversitesien_US
dc.description.abstractIn the present study, the probable binding structure of a gluconate molecule with magnetite, (Fe3O4) nanoparticles, as well as, carboxymethylation and hydrazination mechanisms of the gluconate bound to the iron oxide surface have been computationally investigated by the DFT-B3LYP method. The B3LYP/LanL2DZ calculations together with experimental IR data available revealed that the probable binding structure of gluconate is bidentate bridged binding to the magnetite surface. The carboxymethylation and hydrazination mechanisms of gluconate were calculated at B3LYP/6- 31+G(d,p) level of theory. The results indicate that the reaction between gluconate and chloroacetate in aqueous medium has one step mechanism passing through a low activation barrier (12.3 kcal/mol) with a reaction enthalpy of –42.8 kcal/mol. In addition, hydrazone bond formation reaction of the gluconate bound to the iron oxide surface has a highly-exothermic two-step-mechanism with barriers of 7.1 and 2.4 kcal/mol, respectively, in water. The activation barrier of the overall reaction is accepted as the barrier of the first step since the barrier of this step is greater than that of the second one. Consequently, it can be predicted that both carboxymethylation and hydrazination reactions should be spontaneous under moderate conditions.en_US
dc.identifier.doi10.18596/jotcsa. 615671
dc.identifier.endpage178en_US
dc.identifier.issn2149-0120
dc.identifier.issn2149-0120
dc.identifier.issue1en_US
dc.identifier.startpage169en_US
dc.identifier.trdizinid395713en_US
dc.identifier.urihttps://doi.org/10.18596/jotcsa. 615671
dc.identifier.urihttps://hdl.handle.net/11454/72050
dc.identifier.urihttps://search.trdizin.gov.tr/yayin/detay/395713
dc.identifier.volume7en_US
dc.indekslendigikaynakTR-Dizinen_US
dc.language.isoenen_US
dc.relation.ispartofJournal of the Turkish Chemical Society, Section A: Chemistryen_US
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subject[No Keywords]en_US
dc.titleDetermination of Gluconate Binding Properties on Magnetite Surface and Investigation of Carboxymethylation and Hydrazination Mechanisms of the Gluconated Magnetite Surface: A Computational Studyen_US
dc.typeArticleen_US

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