Calculation of usability as anti-corrosion of pyrimidine-type bases by density functional theory

Akbaş E., Kahraman H., Akbaş B. Ç.

International Journal of Chemistry and Technology, vol.6, no.1, pp.15-20, 2022 (Peer-Reviewed Journal)


Corrosion of metals is an important problem in many industries. This problem can be reduced by coating the metal surface. With this application, the metal can be isolated from the corrosive environment. Surface coating materials may be inorganic compounds as well as compounds of organic origin. In the case of organic compounds, these compounds are selected from groups rich in functional groups, containing free electron pairs and/or π electrons. In this study, pyrimidine derivatives were selected which is synthesized Robins et al. These compounds are very rich in functional group, free electron pairs and π electrons. To calculate the anticorrosive effects of the compounds theoretically, quantum chemical calculations were performed with the Gaussian09W software package using the density functional theory method (DFT) of all compounds, the 6-31G (d, p) base set and B3LYP functions. The quantum chemical computations showed that the studied compound was adsorbed differently on the metal surface all depend to the nature of the molecular structure.