Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron
Yazarlar (8)
Prof. Dr. Savaş Kaya Cumhuriyet Üniversitesi, Türkiye
Cemal Kaya Cumhuriyet Üniversitesi, Türkiye
Lei Guo Tongren University, Çin
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
Prof. Dr. Burak Tüzün Cumhuriyet Üniversitesi, Türkiye
Ilkay Uǧurlu
Cumhuriyet Üniversitesi, Türkiye
Cumhuriyet Üniversitesi, Türkiye
Loutfy H. Madkour Al Baha University, Suudi Arabistan
Murat Saraçoǧlu
Erciyes Üniversitesi, Türkiye
Erciyes Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Liquids | ||
| Dergi ISSN | 0167-7322 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 07-2016 |
| Cilt / Sayı / Sayfa | 219 / 1 / 497–504 | DOI | 10.1016/j.molliq.2016.03.042 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S016773221531254X | ||
| UAK Araştırma Alanları |
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| Özet |
| In the present study, to predict corrosion inhibition performances of 2-amino-4-(4-chlorophenyl)-thiazole (Inh1), 2-amino-4-(4-bromophenyl)-thiazole (Inh2), 4-(2-aminothiazole-4-yl)-phenol (Inh3), 5,5′-(ethane-1, 2-diyldisulfanediyl) bis-(1,3,4-thiadiazole-2-amine) (Inh4), 5,5′-(propane-1,3-diyldisulfanediyl) bis-(1,3,4-thiadiazole-2-amine) (Inh5) against corrosion of Fe metal, density functional theory (DFT) calculations and molecular dynamics simulations approach were performed on these mentioned molecules. Firstly, quantum chemical parameters such as the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between ELUMO and EHOMO (ΔE), chemical hardness, softness, electronegativity, proton affinity, global electrophilicity, global nucleophilicity and total energy (sum of electronic and zero-point energies) were calculated and … |
| Anahtar Kelimeler |
| Corrosion | Density functional theory | Iron | Molecular dynamics simulation | Thiadiazole | Thiazole |
Science Direct
Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 38 |
| Google Scholar | 180 |