| Yazarlar |
Prof. Dr. Fatma KANDEMİRLİ
Kastamonu Üniversitesi, Türkiye |
| Özet |
| An examination of quantum chemical and corrosion inhibition studies were carried out to investigate whether any clear links exist between the results of quantum chemical calculations and the experimental efficiencies of urea (U), thiourea (TU), acetamide (A), thioacetamide (TA), semicarbazide (SC), thiosemicarbazide (TSC), methoxybenzaldehydethiosemicarbazone (MBTSC), 2-acetylpyridine-(4phenyl) thiosemicarbazone (2AP4PTSC), 2-acetylpyridine-(4-methyl) thiosemicarbazone (2AP4MTSC), benzointhiosemicarbazone (BZOTSC) and benzilthiosemicarbazone (BZITSC) being corrosion inhibitors. The quantum chemical calculations have been performed by using DFT, ab-initio molecular orbital and semi-empirical methods for some amides and thiosemicarbozone derivatives being corrosion inhibitors. The highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between EHOMO and ELUMO (ΔEHOMO-LUMO), dipole moments (μ), charges on the C, O, N, S atoms, the total energies of the molecules and the polarizabilities 〈α〉, the coefficients of the development of the MO over the atomic orbital (AO) corresponding to the between atoms which a new bond is established have been calculated. The results of quantum chemical calculations and experimental efficiencies of inhibitors were subjected to correlation analysis. We have reached the conclusion that the synthesis of better corrosion inhibitors can be achieved by controlling all electronic properties and parameters of a selected group of molecules. © 2006 Elsevier Ltd. All rights reserved. |
| Anahtar Kelimeler |
| B. Ab-initio calculations | B. DFT | B. MNDO | 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 | 05-2007 |
| Cilt No | 49 |
| Sayı | 5 |
| Sayfalar | 2118 / 2130 |
| Doi Numarası | 10.1016/j.corsci.2006.10.026 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0010938X06003477 |
| Atıf Sayıları | |
| SCOPUS | 196 |
