| Yazarlar |
Murat Saraçoğlu
Erciyes Üniversitesi, Türkiye |
|
Mahmoood İbrahim A Elusta
|
|
Savaş Kaya
Dicle Üniversitesi, Türkiye |
|
Cemal Kaya
Sivas Cumhuriyet Üniversitesi, Türkiye |
Prof. Dr. Fatma KANDEMİRLİ
Kastamonu Üniversitesi, Türkiye |
| 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), lowest unoccupied molecular orbital energy (ELUMO), HOMO-LUMO energy gap (ΔE), absolute electronegativity (X), absolute hardness (η), softness (σ), proton affinity (PA), electrophilicity (ω) and nucleophilicity (ε) were calculated and correlated with the experimental inhibition efficiencies (%IE). It was observed that the theoretical and experimental results were in good agreement. |
| Anahtar Kelimeler |
| Corrosion | Fe B Si glassy alloy 78 13 9 | Inhibitors | Organic molecules | Theoretical study |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE |
| Dergi ISSN | 1452-3981 |
| Dergi Tarandığı Indeksler | SCI |
| Makale Dili | İngilizce |
| Basım Tarihi | 08-2018 |
| Cilt No | 13 |
| Sayı | 8 |
| Sayfalar | 8241 / 8259 |
| Doi Numarası | 10.20964/2018.08.74 |
| Atıf Sayıları | |
| SCOPUS | 14 |
