dc.contributor.author | Wazzan, Nuha A. | |
dc.contributor.author | Obot, I. B. | |
dc.contributor.author | Kaya, Savas | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:44:57Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:44:57Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 0167-7322 | |
dc.identifier.issn | 1873-3166 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.molliq.2016.06.011 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/7217 | |
dc.description | WOS: 000383004100073 | en_US |
dc.description.abstract | Density functional theory (DFT) with two functionals, namely B3LYP and CAM-B3LYP with the 6-311 + +G(d,p) basis set was performed on six 2-amino-5-alkyl-1,3,4-thiadiazole derivatives (IC-2 to IC-13) used as corrosion inhibitors for steel in 1.0 M H2SO4 solution, along with the calculations on the parent compound 2-amino-1,3,4-thiadiazole (IC). The computations were carried out in non-protonated and protonated forms. The results obtained found a relationship between the molecular structures of the studied IC inhibitors and their experimental inhibition efficiencies. The order of the experimental inhibition efficiencies was matched with the order of a good number of the calculated global and local reactivity descriptors but with varying degrees of correlation. Supported by the Mulliken population analysis and natural population analysis, molecular electrostatic potential plots, and natural bond orbital analysis, the active sites in the inhibitors responsible for their adsorption on a steel surface have been predicted. Molecular dynamic simulations were further carried out on the protonated forms of IC-2 to IC-13 with an Fe (110) surface. Results obtained were in reasonable agreement with experimental data. (C) 2016 Elsevier B.V. All rights reserved. | en_US |
dc.description.sponsorship | Center of Research, Excellence in Corrosion (CORE-C), at King Fahd University of Petroleum & Minerals (KFUPM); Chemistry Department of King Abdulaziz University all in Saudi Arabia; King Abdulaziz University's High Performance Computing Center | en_US |
dc.description.sponsorship | Ime Obot would like to acknowledge the support and fruitful collaboration between the Center of Research, Excellence in Corrosion (CORE-C), at King Fahd University of Petroleum & Minerals (KFUPM) and the Chemistry Department of King Abdulaziz University all in Saudi Arabia. Nuha Wazzan acknowledges King Abdulaziz University's High Performance Computing Center (Aziz Supercomputer) (http://hpc.kau.edu.sa) for supporting the computation for the work described in this paper. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.molliq.2016.06.011 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | 2-Amino-5-alkyl-1,3,4-thiadiazole | en_US |
dc.subject | Corrosion inhibitors | en_US |
dc.subject | DFT calculations | en_US |
dc.subject | NBO analysis | en_US |
dc.subject | Molecular dynamic simulation | en_US |
dc.title | Theoretical modeling and molecular level insights into the corrosion inhibition activity of 2-amino-1,3,4-thiadiazole and its 5-alkyl derivatives | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR LIQUIDS | en_US |
dc.contributor.department | [Wazzan, Nuha A.] King Abdulaziz Univ, Coll Sci, Dept Chem, Jeddah, Saudi Arabia -- [Obot, I. B.] King Fahd Univ Petr & Minerals, Ctr Res Excellence Corros, Res Inst, Dhahran 31261, Saudi Arabia -- [Kaya, Savas] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 221 | en_US |
dc.identifier.endpage | 602 | en_US |
dc.identifier.startpage | 579 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |