Quantum chemical studies of some rhodanine azosulpha drugs as corrosion inhibitors for mild steel in acidic medium
Yazarlar (5)
Eno E. Ebenso North-West University, Güney Afrika Cumhuriyeti
Arş. Gör. Taner Arslan Eskişehir Osmangazi Üniversitesi, Türkiye
Prof. Dr. Fatma Kandemirli Kocaeli Üniversitesi, Türkiye
Necmettin Caner Eskişehir Osmangazi Üniversitesi, Türkiye
Ian Love North-West University, Güney Afrika Cumhuriyeti
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | International Journal of Quantum Chemistry | ||
| Dergi ISSN | 0020-7608 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2010 |
| Cilt / Sayı / Sayfa | 110 / 5 / 1003–1018 | DOI | 10.1002/qua.22249 |
| Makale Linki | http://doi.wiley.com/10.1002/qua.22249 | ||
| UAK Araştırma Alanları |
|
||
| Özet |
| The density functional theory (DFT) at the B3LYP/6‐31G (d,p) and B3LYP/6‐311G(d,p) basis set levels and ab initio calculations using the HF/6‐31G (d,p) and HF/6‐311G(d,p) methods were performed on four rhodanine azosulpha drugs (namely 5‐sulfadiazineazo‐3‐phenyl‐2‐thioxo‐4‐thiazolidinone, 5‐ sulfamethazineazo‐3‐phenyl‐2‐thioxo‐4‐thiazolidinone, 5‐sulfadimethoxineazo‐3‐phenyl‐2‐thioxo‐ 4‐thiazolidinone, and 5‐sulfamethoxazoleazo‐3‐phenyl‐2‐thioxo‐4‐thiazolidinone) used as corrosion inhibitors for mild steel in acidic medium to determine the relationship between the molecular structure of the rhodanine azosulpha drugs and inhibition efficiency(%IE). The quantum chemical parameters/descriptors, namely, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy difference (ΔE) between EHOMO and ELUMO, dipole moment (μ … |
| Anahtar Kelimeler |
| Ab initio calculations | Corrosion inhibitors | Density functional theory (DFT) | Rhodanine azosulpha drugs |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 20 |
| Google Scholar | 260 |