| Yazarlar |
Taner Arslan
|
Prof. Dr. Fatma KANDEMİRLİ
Kocaeli Üniversitesi, Türkiye |
|
Ebenso Eno E
|
|
Love Ian
|
|
Alemu Hailemichael
|
| Özet |
| Quantum chemical calculations using the density functional theory (DFT) and some semi-empirical methods were performed on four sulphonamides (sulfaguanidine, sulfamethazine, sulfamethoxazole and sulfadiazine) used as corrosion inhibitors for mild steel in acidic medium to determine the relationship between molecular structure and their inhibition efficiencies. The results of the quantum chemical calculations and experimental %IE were subjected to correlation analysis and indicate that their inhibition effect are closely related to EHOMO, ELUMO, hardness, polarizability, dipole moment and charges. The %IE increased with increase in the EHOMO and decrease in EHOMO - ELUMO. The negative sign of the EHOMO values and other kinetic and thermodynamic parameters indicates that the data obtained support physical adsorption mechanism. © 2008 Elsevier Ltd. All rights reserved. |
| Anahtar Kelimeler |
| A. Mild steel | A. Sulphonamides | B. Adsorption | B. Quantum chemical calculations | C. Corrosion inhibitors |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Corrosion Science |
| Dergi ISSN | 0010-938X |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2009 |
| Cilt No | 51 |
| Sayı | 1 |
| Sayfalar | 35 / 47 |
| Doi Numarası | 10.1016/j.corsci.2008.10.016 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0010938X0800437X |
| Atıf Sayıları | |
| SCOPUS | 359 |
