| dc.contributor.author | Sayin, Koray | |
| dc.contributor.author | Karakas, Duran | |
| dc.date.accessioned | 2019-07-27T12:10:23Z | |
| dc.date.accessioned | 2019-07-28T09:58:30Z | |
| dc.date.available | 2019-07-27T12:10:23Z | |
| dc.date.available | 2019-07-28T09:58:30Z | |
| dc.date.issued | 2013 | |
| dc.identifier.issn | 0010-938X | |
| dc.identifier.issn | 1879-0496 | |
| dc.identifier.uri | https://dx.doi.org/10.1016/j.corsci.2013.07.023 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12418/8507 | |
| dc.description | WOS: 000327906200005 | en_US |
| dc.description.abstract | Some quantum chemical parameters were calculated by using Hartree-Fock (HF) approximation, Density Functional Theory (DFT/B3LYP) and Moller Plesset perturbation theory (MP3) methods at LANL2DZ, LANL2MB and SOD levels in gas phase and water for dichromate (Cr2O72-), chromate (CrO42-), tungstate (WO42-), molybdate (MoO42-), nitrite (NO2-) and nitrate (NO3-) which are used as inorganic corrosion inhibitors. All theoretical results and experimental inhibition efficiencies of inhibitors were subjected to correlation analyses. In a summary, MP3/SDD level in water was found as the best level. In this level, the inhibition efficiency ranking was found as CrO42- > WO42- > MoO42- > Cr2O72- > NO2- approximate to NO3-. (C) 2013 Elsevier Ltd. All rights reserved. | en_US |
| dc.description.sponsorship | office of scientific research projects of Cumhuriyet University [F-308, F-372] | en_US |
| dc.description.sponsorship | We are grateful the office of scientific research projects of Cumhuriyet University (Project No: F-308 and F-372) for financial supports. This research was made possible by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | en_US |
| dc.relation.isversionof | 10.1016/j.corsci.2013.07.023 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Modeling studies | en_US |
| dc.subject | Oxide coating | en_US |
| dc.subject | Oxidation | en_US |
| dc.title | Quantum chemical studies on the some inorganic corrosion inhibitors | en_US |
| dc.type | article | en_US |
| dc.relation.journal | CORROSION SCIENCE | en_US |
| dc.contributor.department | [Sayin, Koray -- Karakas, Duran] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey | en_US |
| dc.identifier.volume | 77 | en_US |
| dc.identifier.endpage | 45 | en_US |
| dc.identifier.startpage | 37 | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
