Density functional theory, Monte Carlo simulation and non-covalent interaction study for exploring the adsorption and corrosion inhibiting property of double azomethine functionalised organic molecules

Abstract

Designing efficient corrosion inhibiting molecules is very important prior to its synthesis and analysis of the anticorrosive property. In this regards, the double azomethine functionalised highly π-conjugated aromatic organic compounds possessing strong and moderate electron activating groups, namely, 4,4'-{1,4-phenylenebis[(E)-methanylylidene-(E)-azanylylidene]}diphenol (TA); 2,2'-{1,4-phenylenebis[(E)-methanylylidene-(E)-azanylylidene]}di(pyrimidine-4,6-diol) (TAD) and 2,2'-{1,4-phenylenebis[(E)-methanylylidene-(E)-azanylylidene]}di(pyrimidine-4,6-dithiol) (TADT) were synthesized and characterised. Subsequently, the in-depth electronic properties were explored using ab initio density functional theory and local reactivity analysis. Afterwards, the interaction spontaneity and mechanism, along with equilibrium adsorption configurations onto Fe(110) surface was probed employing Monte Carlo simulation approach. Additionally, non-covalent interactions within a molecular structure and after its adsorption onto a targeted iron surface were explored using reduced density gradient analysis. Consequently, the obtained results have been explained and the expected corrosion inhibition mechanism, as well as the inhibition capability, have been predicted.