Corrosion inhibition properties of some indazole
derivatives namely, 4-fluoro-1H-indazole (compound 1), 4-chloro-1H-indazole
(compound 2), 4-bromo-1H-indazole (compound 3), 4-metil-1H-indazole (compound
4), 4-amino-1H-indazole (compound 5), 4-hidroksi-1H-indazole (compound 6) were
investigated by quantum chemical calculations. Al quantum chemical calculations
related to these indazoles at the B3LYP / 6-31G++(d,p) HF / 6-31G++(d,p) methods
were performed. Global reactivity parameters such as EHOMO, ELUMO, HOMO–LUMO
energy gap (∆E), chemical hardness, softness, electronegativity, proton
affinity, electrophilicity and nucleophilicity have been calculated and
discussed.
Birincil Dil | İngilizce |
---|---|
Konular | Kimya Mühendisliği |
Bölüm | Research Article |
Yazarlar | |
Yayımlanma Tarihi | 15 Haziran 2018 |
Gönderilme Tarihi | 13 Aralık 2017 |
Yayımlandığı Sayı | Yıl 2018 Cilt: 2 Sayı: 1 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)