A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron
Yazarlar (6)
Öğr. Gör. Dr. Şaban ERDOĞAN Dumlupınar Üniversitesi, Türkiye
Zaki S Safi Al-Azhar University Of Gaza, Filistin
Prof. Dr. Savaş Kaya Cumhuriyet Üniversitesi, Türkiye
Doç. Dr. Dilara Özbakır Işın Cumhuriyet Üniversitesi, Türkiye
Lei Guo
Tongren University, Çin
Tongren University, Çin
Cemal Kaya Cumhuriyet Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2017) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2017 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-04-2017 |
| Cilt / Sayı / Sayfa | 1134 / 1 / 751–761 | DOI | 10.1016/j.molstruc.2017.01.037 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S002228601730056X | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In this computational study, the adsorption and corrosion inhibition properties of some novel quinoline derivatives namely, 2-amino-7-hydroxy-4-phenyl-1,4-dihydroquinoline-3-carbonitrile (Q1), 2-amino-7-hydroxy-4-(p-tolyl)-1,4-dihydroquinoline-3-carbonitrile (Q2), 2-amino-7-hydroxy-4-(4-methoxyphenyl)-1,4-dihydroquinoline-3-carbonitrile) (Q3) and 2-amino-4-(4-(dimethylamino)phenyl)-7-hydroxy-1,4-dihydroquinoline-3-carbonitrile (Q4) on the corrosion of iron were investigated using quantum chemical and molecular dynamics simulation approaches. Quantum chemical calculations section of the study provides enough calculation and discussion on the relationship between corrosion inhibition and global reactivity descriptors such as EHOMO, ELUMO, HOMO-LUMO energy gap (ΔE), chemical hardness (η), softness (σ), electronegativity (χ), chemical potential (μ), electrophilicity (ω), nucleophilicity (ɛ), electrons … |
| Anahtar Kelimeler |
| A computational study | Corrosion inhibitors | Density functional theory | Molecular dynamics simulation approach | Novel quinoline derivatives | Quantum chemical calculations |
Science Direct
A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 280 |
| Scopus | 319 |
| Google Scholar | 362 |