Synthesis, characterization and theoretical determination of corrosion inhibitor activities of some new 4,5-dihydro-1H-1,2,4-Triazol-5-one derivatives
Yazarlar (4)
Doç. Dr. Murat BEYTUR Kafkas Üniversitesi, Türkiye
Zeynep Turhan Irak
Iğdır Üniversitesi, Türkiye
Iğdır Üniversitesi, Türkiye
Doç. Dr. Sevda MANAP Kafkas Üniversitesi, Türkiye
Haydar Yüksek Kafkas Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(ESCI dergilerinde yayınlanan tam makale)
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| Dergi Adı | Heliyon | ||
| Dergi ISSN | 2405-8440 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | Emerging Sources Citation Index | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2019 |
| Cilt / Sayı / Sayfa | 5 / 6 / 1809–0 | DOI | 10.1016/j.heliyon.2019.e01809 |
| Makale Linki | http://dx.doi.org/10.1016/j.heliyon.2019.e01809 | ||
| Özet |
| Nine novel {bis-4-[(3-alkyl-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-iminomethyl]-phenyl} [1,1′-biphenyl]-4,4′-disulfonates were synthesized and their structures were determined with spectral methods. Corrosion inhibitor activities of the title compounds were investigated using quantum mechanical methods. The parameters such as the Energy of the Highest Occupied Molecular Orbital (EHOMO), Energy of the Lowest Unoccupied Molecular Orbital (ELUMO), energy gap (ΔE = ELUMO - EHOMO) and dipole moment (μ) which are related to the corrosion effectivity of the organic compounds whose the molecular geometry and electronic properties are especially studied, were determined by using the density function theory method. Using these calculation results, properties such as hardness (ɳ), softness (σ), electronegativity (χ) values were calculated. Also quantum chemical parameters such as the fraction of transferred … |
| Anahtar Kelimeler |
| 1,2,4-Triazole-5-one | Corrosion inhibitory activity | Electronic properties | Organic chemistry | Quantum mechanical method | Theoretical chemistry |
Science Direct
Synthesis, characterization and theoretical determination of corrosion inhibitor activities of some new 4,5-dihydro-1H-1,2,4-Triazol-5-one derivatives
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 59 |