Quantum Chemical Calculations for Corrosion Inhibition of Pyrimidine Derivatives

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The Eurasia Proceedings of Science Technology Engineering and Mathematics
Volume:6
Quantum Chemical Calculations for Corrosion Inhibition of Pyrimidine Derivatives

Quantum Chemical Calculations for Corrosion Inhibition of Pyrimidine Derivatives

Authors : Esvet AKBAS, Erdem ERGAN, Hakan DONMEZ

Pages : 142-147

View : 57 | Download : 9

Publication Date : 2019-07-25

Article Type : Research Paper

Abstract :The inhibition properties of compounds have been correlated with frontier orbital energy of highest occupied molecular orbital energy insert ignore into journalissuearticles values(E HOMO );, lowest unoccupied molecular orbital energy insert ignore into journalissuearticles values(E LUMO );, and energy gap insert ignore into journalissuearticles values(ΔE LUMO–HOMO );. There is a good correlation between the speed of corrosion and E HOMO that is often associated with the electron donating ability of the molecule. The literature shows that the adsorption of the molecule on the metal surface can occur on the basis of donor–acceptor interactions between the lone pairs on hetero atoms or π electrons of the molecule and the empty d orbital of the metal atom. In the present work, pyrimidine derivatives have been investigated as corrosion inhibitors for iron using density functional theory.
Keywords : Pyrimidine, Corrosion, Quantum chemical calculation

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