Akademik Veri Yönetim Sistemi
International Journal of Chemistry and Technology, cilt.6, sa.1, ss.15-20, 2022 (Hakemli Dergi)
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.