Computational Studies of the Corrosion Inhibition Potentials of Quercetin and Coumarin

Volume 2 - Issue 2

VM Udowo*

Received: March 03, 2018;   Published: March 16, 2018

DOI: 10.32474/AOICS.2018.02.000133

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Abstract

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 (E_LUMO), ionization potential (I), Fukui (f+ and f-) indices and Global hardness.

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