| Autor: |
Kouakou, Victorien, Tigori, Mougo André, Kouyaté, Amadou, Niamien, Paulin Marius, Trokourey, Albert |
| Předmět: |
|
| Zdroj: |
Journal of Advanced Scientific Research; Aug2020, Vol. 11 Issue 3, p161-169, 9p |
| Abstrakt: |
Density Functional Theory (DFT) method at B3LYP/6-31G (d) level has been used to study the inhibition properties of abacavir, zalcitabine and zidovudine in copper corrosion. The quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), dipole moment (μ), electronegativity, hardness (η), softness (S), electrophylicity index (ω) were calculated and discussed. The local reactivity has been studied through the Fukui and dual descriptor in order to predict the possible sites of nucleophilic and electrophilic attacks. Theoretical calculations showed that these compounds have a good capacity to inhibit corrosion. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
