Abstract
When a corrosion inhibitor is added to a liquid or gas, the corrosion rate of a metalor an
alloy decreases. The efficiency of an organic inhibitor depends of the chemical structure so,
electronic properties of the inhibitor. The organic acid inhibitor generally contains oxygen, nitrogen
and/or sulfur and so they are adsorbed on the metallic surface blocking the active corrosion sites.
In this study, the correlation between inhibition efficiency and descriptor variables such as the
highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy
(ELUMO), the energy gap between EHOMO and ELUMO, global hardness (),softness (), chemical
potential (), electronegativity (), Global Electrophilicity (ω), dipole moments (DM), molecular
volume (MV), sum of the total negative charge (TNC), and sum of electronic and zero-point energies
(SEZPE) obtained from the quantum chemical calculation using B3LYP/6-311++G(2d,2p), and CBSAPNO
methods were evaluated and the result showed that the theoretical data obtained are in good
agreement with the experimental inhibition.
Keywords
Details
| Other ID | JA93KF56DP |
|---|---|
| Journal Section | Articles |
| Authors | |
| Publication Date | August 1, 2016 |
| Submission Date | August 1, 2016 |
| Published in Issue | Year 2016 Volume: 12 Issue: 2 |