| Yazarlar (5) |
Murat Saraçoğlu
Erciyes Üniversitesi, Türkiye |
Prof. Dr. Fatma KANDEMİRLİ
Kastamonu Üniversitesi, Türkiye |
|
Mohammed A Amin
|
Doç. Dr. Can Doğan VURDU
Kastamonu Üniversitesi, Türkiye |
Prof. Dr. Muhammet Serdar ÇAVUŞ
Kastamonu Üniversitesi, Türkiye |
| Özet |
| An examination of quantum chemical and corrosion inhibition studies for some thiazole derivatives, namely 2-amino-4-(p-tolyl) thiazole (APT), 2-methoxy-1, 3-thiazole (MTT) and thiazole-4-carboxaldehyde (TCA) had been tested as corrosion safe inhibitors for mild steel (CRS) in 0.5 M H2SO4 solutions at 25 C temperature. The correlation between inhibition efficiency and descriptor variables obtained from the quantum chemical calculation using B3LYP/6-311G (d, p), B3LYP/6-311++ G (2d, 2p), and CBS-APNO methods. Result showed that APT could have better performance as corrosion inhibitor for the non-protonated and protonated for gas and solvent phase compounds using CBS-Q method. The results of the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between ELUMO and EHOMO (E), dipole moments (DM), molecular volume (MV), sum of the total negative charge (TNC), global hardness (), softness (), electronegativity (), chemical potential (), Global Electrophilicity () and sum of electronic and zero-point energies (SEZPE) of three methods are compatible with each other very well. |
| Anahtar Kelimeler |
| B3LYP | CBS-APNO | corrosion inhibition | mild stell | quantum chemical calculations | thiazole derivatives |
| Bildiri Türü | Tebliğ/Bildiri |
| Bildiri Alt Türü | Tam Metin Olarak Yayınlanan Tebliğ (Uluslararası Kongre/Sempozyum) |
| Bildiri Niteliği | Web of Science Kapsamındaki Kongre/Sempozyum |
| Bildiri Dili | İngilizce |
| Kongre Adı | The 3rd International Conference on Computation for Science and Technology |
| Kongre Tarihi | 23-09-2014 / 25-09-2014 |
| Basıldığı Ülke | Endonezya |
| Basıldığı Şehir | Bali |
