| Yazarlar |
Elusta Mahmud Ibrahim
|
|
Murat Alper Başaran
Alanya Alaaddin Keykubat Üniversitesi, Türkiye |
Prof. Dr. Fatma KANDEMİRLİ
Kastamonu Üniversitesi, Türkiye |
| Özet |
| In this theoretical study, calculations for the three types of the tetrazole which are 2-(1H-Tetrazole-5-yl)-3-phenylacrylonitrile, 2-(1H-Tetrazole-5-yl)-3-(4-nitrophenylacrylonitrile), and 2-(1H-Tetrazole-5-yl)-3-(4- hydroxyphenyl acrylonitrile) showing the corrosion inhibition efficiency on mild steel in 1M HCl were carried out with the Density Functional Theory (DFT) at the B3LYP functionals with the use of 6-311g (d, p) basis set. Calculated parameters such as EHOMO, ELUMO, energy gap, electronegativity (x), chemical potential (μ), hardness (η), softness (S),electrophilicity, electrofugality, nucleofugality, Proton affinity, polarizability and hyperpolarizability. The correlation and regression analysis have been conducted to determine which descriptors have effect on inhibition efficiency. Both the theoretical results and experimental data are in accordance based on the inhibition efficiency. |
| Anahtar Kelimeler |
| Corrosion | DFT | Inhibition efficiency | 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-Expanded |
| Dergi Grubu | Q4 |
| Makale Dili | İngilizce |
| Basım Tarihi | 03-2019 |
| Cilt No | 14 |
| Sayı | 3 |
| Sayfalar | 2743 / 2756 |
| Doi Numarası | 10.20964/2019.03.46 |
| Makale Linki | http://www.electrochemsci.org/abstracts/vol14/140302743.pdf |
| Atıf Sayıları | |
| SCOPUS | 9 |
| Google Scholar | 13 |
