Selective Inhibitor Detector of Ge-Doped Al-Mg Surface: Molecular Modeling Approach using DFT & TD-DFT Calculations
Yazarlar (3)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
Sara Shahriari
Islamic Azad University, Central Tehran Branch, İran
Islamic Azad University, Central Tehran Branch, İran
Karim Zare Islamic Azad University, Science And Research Branch, İran
| Makale Türü |
Özgün Makale
(SCOPUS dergilerinde yayınlanan tam makale)
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| Dergi Adı | Biointerface Research in Applied Chemistry | ||
| Dergi ISSN | 2069-5837 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2024 |
| Cilt / Sayı / Sayfa | 14 / 1 / – | DOI | 10.33263/BRIAC141.010 |
| Makale Linki | https://biointerfaceresearch.com/wp-content/uploads/2024/02/BRIAC141.010.pdf | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| The infrared spectra for each of these inhibitor-metal alloy surfaces have been introduced in the frequency range around 500 cm-1-3500 cm-1 for benzotriazole→ Al-Mg-Ge, 2-mercaptobenzothiazole→ Al-Mg-Ge, and 8-hydroxyquinoline→ Al-Mg-Ge; 500-4000 for 3-amino-1, 2, 4-triazole-5-thiol→ Al-Mg-Ge with the sharpest peak approximately around 2000 cm-1, 3000 cm-1 for benzotriazole→ Al-Mg-Ge, 2-mercaptobenzothiazole→ Al-Mg-Ge, and 8-hydroxyquinoline→ Al-Mg-Ge; 2000 cm-1, 4000 cm-1 for 3-amino-1, 2, 4-triazole-5-thiol→ Al-Mg-Ge. Nuclear magnetic resonance has focused on the intra-atomic and interatomic interactions through a variety of high, medium, and low layers of the ONIOM method. Al-Ge (14), Al-Ge (19), and Al-Ge (21) in the Al-Mg-Ge alloy surface with the highest fluctuation in the shielding tensors of the NMR spectrum generated by intra-atomic interaction direct us to the most influence in the neighbor atoms generated by interatomic reactions of N→ Al, O→ Al, S→ Al through the coating and adsorbing process of Langmuir adsorption. |
| Anahtar Kelimeler |
| 2-mercaptobenzothiazole | 3-amino-1, 2, 4-triazole-5-thiol | 8-hydroxyquinoline | Al-Mg-Ge | benzotriazole | HOMO | IR | Langmuir adsorption | LUMO | NMR | ONIOM | UV-VIS |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |