Certain organic compounds with heteroatomic systems form a protective film on transitional metal surfaces instantaneously through physisorption and chemisorption mechanisms, which reduces the corrosive attack in a conductive liquid. Analytical identification of potential corrosion inhibitors is extremely time consuming, resource consuming, costly, and still mostly based on trial-and-error experimentation. Therefore, it is urgent to investigate the influence of the structure of a compound on corrosion inhibition efficiency as it will provide theoretical guidance for designing effective corrosion inhibitors. In this work, a Quantitative Structure-Activity Relationship (QSAR) approach is applied to investigate the structure-corrosion inhibition relationship, to be able to better understand the corrosion mechanism and discover effective corrosion inhibitors. A preliminary QSAR model has been developed based on in-house data correlating the molecular structure and corrosion inhibition efficiency of a set of organic compounds representing multiple classes of organic compounds. Applied molecular descriptors are generated by a mathematical procedure which provides exclusive chemical and physical information about compounds such as fragment-based descriptors, electronegativity, atom types, molar refractivity, and HOMO-LUMO gap. The QSAR model developed in this study is found to be correlating well with specific physical and chemical properties of organic compounds. With further improvement, this model can play an important role in the investigation of potential corrosion inhibitors. Experimental determination of corrosion of steel in the presence of corrosion inhibitors has been carried out by electrochemical Linear Polarization Resistance testing.

Combined experimental and computational assessment of the corrosion inhibition efficiency of organic compounds by predictive QSAR modeling

Where thousands of chemistry professionals meet to share ideas and advance scientific and technical knowledge. Spring 2023 abstracts, posters, and presentations will launch at the end of March.

ACS Spring 2023

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.