CHEMINFORMATIC SCRUTINY OF SOME HETEROCYCLIC COMPOUNDS FOR THEIR CORROSION PROTECTIVE CAPABILITY

Abstract

Over the last two decades, molecular modellings are capable of accurately predicting structures, energetics, reactivity, and other properties of molecules. Computational chemistry plays an important role in enabling chemists to: (i) explain and rationalize known chemistry of corrosion inhibitors and (ii) explore new or unknown chemicals applicable as corrosion inhibitors. In contrast to the traditional techniques of identifying and synthesizing new corrosion inhibitors in the wet lab, a prior dry-lab process is suggested by using cheminformatics tools. Once a correlation between the structure and activity or property is found, any number of compounds can be readily screened employing computational methodology. In the present work, the inhibitive performance of three important classes of heterocyclic compounds namely dithiazolidine, thioamidine, and thiourea derivatives have been calculated using quantum chemical methods. The three selected heterocyclic series contains nitrogen and sulphur in their chemical framework that were expected to be the main electron rich centres which act as the adsorption sites on the metal surface. The presence of aromatic ring together with electron donating substituents such as methyl and methoxy were found to enhance the adsorption characteristics of the studied heterocyclic systems. The global reactivity parameters and the local selectivity adsorption centres in each of the studied system were analyzed using theoretical parameters.