dc.contributor.author | Saracoglu, Murat | |
dc.contributor.author | Elusta, Mahmooud Ibrahim A. | |
dc.contributor.author | Kaya, Savas | |
dc.contributor.author | Kaya, Cemal | |
dc.contributor.author | Kandemirli, Fatma | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:37:52Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:37:52Z | |
dc.date.issued | 2018 | |
dc.identifier.issn | 1452-3981 | |
dc.identifier.uri | https://dx.doi.org/10.20964/2018.08.74 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6202 | |
dc.description | WOS: 000441821400079 | en_US |
dc.description.abstract | In this study, the density functional theory (DFT) at the gradient-corrected correlation functional of Lee-Yang-Parr (B3LYP) functional with 6-311++G(2d,2p), correlation-consistent, polarized valence, X-zeta (cc-pVTZ) basis sets, BP86 functional with/6-311++G(2d,2p) basis set and ab initio calculations using the Hartree-Fock (HF)/6-311++G(2d, 2p) methods in gas and water phase of neutral and protonated forms of molecules were performed on six thiosemicarbazone derivatives, namely 4-methyl acetophenone thiosemicarbazone (Inh 1), 4-methoxy acetophenone thiosemicarbazone (Inh 2), Benzaldehyde thiosemicarbazone (Inh 3), 4-methoxy benzaldehyde thiosemicarbazone (Inh 4), 4-ethyl benzaldehyde thiosemicarbazone (Inh 5) and 4-bromo benzaldehyde thiosemicarbazone (Inh 6). The quantum chemical parameters/descriptors, namely, dipole moment (D), highest occupied molecular orbital energy (E-HOMO), lowest unoccupied molecular orbital energy (E-LUMO), HOMO-LUMO energy gap (Delta E), absolute electronegativity (chi), absolute hardness (eta), softness (sigma), proton affinity (PA), electrophilicity (omega) and nucleophilicity (epsilon) were calculated and correlated with the experimental inhibition efficiencies (% IE). It was observed that the theoretical and experimental results were in good agreement. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ESG | en_US |
dc.relation.isversionof | 10.20964/2018.08.74 | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Corrosion | en_US |
dc.subject | Inhibitors | en_US |
dc.subject | organic molecules | en_US |
dc.subject | Fe78B13Si9 glassy alloy | en_US |
dc.subject | theoretical study | en_US |
dc.title | Quantum Chemical Studies on the Corrosion Inhibition of Fe78B13Si9 glassy alloy in Na2SO4 Solution of Some Thiosemicarbazone Derivatives | en_US |
dc.type | article | en_US |
dc.relation.journal | INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE | en_US |
dc.contributor.department | [Saracoglu, Murat] Erciyes Univ, Fac Educ, TR-38039 Kayseri, Turkey -- [Elusta, Mahmooud Ibrahim A.] Kastamonu Univ, Dept Mat Sci & Engn, TR-37150 Kastamonu, Turkey -- [Kaya, Savas -- Kaya, Cemal] Cumhuriyet Univ, Dept Chem, Fac Sci, TR-58140 Sivas, Turkey -- [Kandemirli, Fatma] Kastamonu Univ, Dept Biomed Engn, Fac Engn & Architecture, TR-37150 Kastamonu, Turkey | en_US |
dc.identifier.volume | 13 | en_US |
dc.identifier.issue | 8 | en_US |
dc.identifier.endpage | 8259 | en_US |
dc.identifier.startpage | 8241 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |