Quantum chemical study of thiaozole derivatives as corrosion inhibitors based on density functional theory
dc.contributor.author | Bhawsar, Jeetendra | |
dc.contributor.author | Tüzün, Burak | |
dc.date.accessioned | 2022-05-12T12:55:42Z | |
dc.date.available | 2022-05-12T12:55:42Z | |
dc.date.issued | elsevier | tr |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/12923 | |
dc.description.abstract | Quantum chemical and theoretical calculations were carried out in the present study of some thiaozole derivatives. Relationship between electronic parameters of thiaozole derivatives 5- benzylidene-2,4-dioxo tetrahydro1,3-thiazole (5-BDT) 5-(40-isopropylbenzylidene)-2,4-dioxotetrahy dro-1,3-thiazole (5IPBDT), 5-(30-thenylidene)-2,4-dioxotetrahydro-1,3-thiazole (5-TDT) and 5-(30, 40dimetoxybenzylidene)-2,4-dioxotetrahydro-1,3-thiazole (5-MBDT) and corrosion inhibition efficiency have been investigated by the Hartree-Fock (HF) and Becke, 3-parameter, Lee-Yang-Parr (B3LYP), M06-2X method with 3-21G, 6-31G, and sdd basis set. All calculations have been performed using the Gaussian 09W suite of programs. The properties most relevant to their potential action as corrosion inhibitors: EHOMO, ELUMO, DE (HOMO-LUMO energy gap), electronegativity (v), chemical potential (l), chemical hardness (g), electrophilicity (x), nucleophilicity (e), global softness (r) and proton affinity (PA) have been studied. | tr |
dc.language.iso | eng | tr |
dc.relation.isversionof | https://doi.org/10.1016/j.arabjc.2020.102927 | tr |
dc.rights | info:eu-repo/semantics/openAccess | tr |
dc.subject | DFT | tr |
dc.subject | Thiaozole derivatives | tr |
dc.subject | Quantum chemical studies | tr |
dc.subject | Corrosion Inhibition | tr |
dc.subject | Metal | tr |
dc.title | Quantum chemical study of thiaozole derivatives as corrosion inhibitors based on density functional theory | tr |
dc.type | article | tr |
dc.relation.journal | Arabian Journal of Chemistry | tr |
dc.contributor.department | Sivas Meslek Yüksekokulu | tr |
dc.contributor.authorID | 0000-0002-0420-2043 | tr |
dc.identifier.volume | 14 | tr |
dc.identifier.startpage | 102927 | tr |
dc.relation.publicationcategory | Uluslararası Editör Denetimli Dergide Makale | tr |