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Selective Inhibitor Detector of Ge-Doped Al-Mg Surface: Molecular Modeling Approach using DFT & TD-DFT Calculations  
Yazarlar
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Sara Shahriari
Islamic Azad University, Central Tehran Branch, Iran
Karim Zare
Islamic Azad University, Science and Research Branch, Iran
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
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı Biointerface Research in Applied Chemistry
Dergi ISSN 2069-5837
Makale Dili İngilizce
Basım Tarihi 02-2024
Cilt No 14
Sayı 1
Doi Numarası 10.33263/BRIAC141.010