| Yazarlar |
Mahmud Ibrahim Elusta
|
|
Murat Saraçoğlu
Türkiye |
|
Mehmet İzzettin Yılmazer
Erciyes Üniversitesi, Türkiye |
Prof. Dr. Fatma KANDEMİRLİ
Kastamonu Üniversitesi, Türkiye |
| Özet |
| In this study, a detailed quantum chemical studies of tetrazole (T) and some tetrazole derivatives such as 5-mercapto-1-methyl tetrazole (5-Mc-1-Me-T), 5-mercapto-1-phenyl tetrazole (5-Mc-1-Ph-T), 5-phenyl tetrazole (5-Ph-T) and 5-amino tetrazole (5-NH2-T) for neutral, and protonated forms in gas and water phase have been performed by using DFT/B3LYP/6-311++G(2d,2p) basis set. The quantum chemical parameters such as the highest occupied molecular orbital (E HOMO), the lowest unoccupied molecular orbital (E LUMO), energy gap (δE), ionization energy (I), hardness (ν), softness (σ), global electrophilicity (ω), chemical potential (ε), electronegativity (ρ), Mulliken atomic charges, And so forth of molecules have been found and discussed relationship of these results with inhibition efficiency. |
| Anahtar Kelimeler |
| corrosion | DFT | inhibition efficiency | inhibitors | quantum chemical calculation | tetrazole |
| Kitap Adı | Corrosion Science: Theoretical and Practical Applications |
| Bölüm(ler) | QUANTUM CHEMICAL CALCULATIONS ON THE CORROSION INHIBITION PERFORMANCE OF SOME TETRAZOLE DERIVATIVES |
| Kitap Türü | Kitap Bölümü |
| Kitap Alt Türü | Alanında uluslararası yayımlanan kitap bölümü |
| Kitap Niteliği | Diğer uluslararası bilimsel kitap |
| Kitap Dili | İngilizce |
| Basım Tarihi | 01-2023 |
| ISBN | 9781771886024 |
| Basıldığı Ülke | Amerika Birleşik Devletleri |
| Basıldığı Şehir | Florida |
