Quantum Chemical Studies on the Corrosion Inhibition of Fe78B13Si9 glassy alloy in Na2SO4 Solution of Some Thiosemicarbazone Derivatives
Yazarlar (5)
Prof. Dr. Murat Saraçoğlu Erciyes Üniversitesi, Türkiye
Mahmoood İbrahim A Elusta Kastamonu Üniversitesi, Türkiye
Doç. Dr. Savaş Kaya Cumhuriyet Üniversitesi, Türkiye
Cemal Kaya Cumhuriyet Üniversitesi, Türkiye
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | International Journal of Electrochemical Science | ||
| Dergi ISSN | 1452-3981 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2018 |
| Cilt / Sayı / Sayfa | 13 / 8 / 8241–8259 | DOI | 10.20964/2018.08.74 |
| UAK Araştırma Alanları |
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| Özet |
| 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 (EHOMO … |
| Anahtar Kelimeler |
| Corrosion | Fe78B13Si9 glassy alloy | Inhibitors | Organic molecules | Theoretical study |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 5 |
| Google Scholar | 23 |