| Yazarlar (4) |
Doç. Dr. Murat BEYTUR
Kafkas Üniversitesi, Türkiye |
Zeynep Şilan Turhan İrak
Iğdır Üniversitesi, Türkiye |
Doç. Dr. Sevda MANAP
Kafkas Üniversitesi, Türkiye |
Prof. Dr. Haydar YÜKSEK
Kafkas Üniversitesi, Türkiye |
| Özet |
| Nine novel {bis-4-[(3-alkyl-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-iminomethyl]-phenyl} [1,1′-biphenyl]-4,4′-disulfonates were synthesized and their structures were determined with spectral methods. Corrosion inhibitor activities of the title compounds were investigated using quantum mechanical methods. The parameters such as the Energy of the Highest Occupied Molecular Orbital (EHOMO), Energy of the Lowest Unoccupied Molecular Orbital (ELUMO), energy gap (ΔE = ELUMO - EHOMO)and dipole moment (μ)which are related to the corrosion effectivity of the organic compounds whose the molecular geometry and electronic properties are especially studied, were determined by using the density function theory method. Using these calculation results, properties such as hardness (ɳ), softness (σ), electronegativity (χ)values were calculated. Also quantum chemical parameters such as the fraction of transferred electrons (ΔN)between the iron surface and the 4,5-dihydro-1H-1,2,4-triazole-5-one derivative compounds were calculated. It has been discussed that which parameters have a good linear relationship with inhibition efficiency. The results of the calculations show that there is a close relationship between the activity of organic-based corrosion inhibitors showing good corrosion inhibitor activity and the calculated quantum chemical parameters of the process. Thus, corrosion inhibitor activity can be predicted without conducting an experimental study. |
| Anahtar Kelimeler |
| 1,2,4-Triazole-5-one | Corrosion inhibitory activity | Electronic properties | Organic chemistry | Quantum mechanical method | Theoretical chemistry |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | ESCI dergilerinde yayımlanan tam makale |
| Dergi Adı | Heliyon |
| Dergi ISSN | 2405-8440 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | Emerging Sources Citation Index |
| Makale Dili | İngilizce |
| Basım Tarihi | 06-2019 |
| Cilt No | 5 |
| Sayı | 6 |
| Sayfalar | 1809 / 0 |
| Doi Numarası | 10.1016/j.heliyon.2019.e01809 |
| Makale Linki | http://dx.doi.org/10.1016/j.heliyon.2019.e01809 |
| Atıf Sayıları | |
| SCOPUS | 36 |
| Google Scholar | 52 |
