Published in:Journal of Physical Organic Chemistry
Language:
English
DOI:
10.1002/poc.4260
ISSN:
0894-3230;
1099-1395
Origination:
Footnote:
Description:
<jats:title>Abstract</jats:title><jats:p>In the present work, the corrosion inhibition activity of three Schiff bases benzylidene‐pyridine‐2‐yl‐amine (BPA), (4‐methylbenzylidene)‐pyridine‐2‐ylamine (4CH<jats:sub>3</jats:sub>‐BPA), and (4‐chloro‐benzylidene)‐pyridine‐2‐yl‐amine (4Cl‐BPA) was investigated using density functional theory (DFT) to study the relationship between electronic parameters and the corrosion inhibition activity. The global energy parameters such as <jats:italic>E</jats:italic><jats:sub>HOMO</jats:sub>, <jats:italic>E</jats:italic><jats:sub>LUMO</jats:sub>, Δ<jats:italic>E</jats:italic><jats:sub>gap</jats:sub>, and Dipole moment (<jats:italic>μ</jats:italic>), electron involved between inhibitor and the metal atom (Δ<jats:italic>N</jats:italic>), and total energy of the inhibitor (T.E.) parameters were examined. A good correlation is observed between experimental and theoretical calculations. A new Schiff base with OH functional group (OH‐BPA) is designed, and all theoretical calculations were performed to study its potential to act as an anticorrosive material. The effect of the presence of OH functional group at different positions on corrosion inhibition activity is also investigated. The best corrosion inhibition activity is achieved by Schiff base with OH functional group at para position.</jats:p>