Computational Studies of the Corrosion Inhibition Potentials of Quercetin and Coumarin by VM Udowo in Archives of organic and inorganic chemical sciences in Lupine Publishers
The molecules of Coumarin and Quercetin were subjected to computational
calculations using the Density Functional Theory (DFT) in order
investigate their inhibition potentials. The Coumarin molecule
demonstrated a greater corrosion inhibition potentials compared to the
Quercetin molecule. The corrosion potentials were predicted using
quantum chemical parameters like Energy of the highest occupied
molecular orbital (EHOMO) and Energy of the lowest unoccupied molecular
orbital (ELUMO), ionization potential (I), Fukui (f+ and f) indices and Global hardness.
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