Quantum Chemical Calculations for Corrosion Inhibition of Pyrimidine Derivatives

Year 2019, Volume: 6 , 142 - 147, 25.07.2019

Esvet Akbas Erdem Ergan Hakan Donmez

Abstract

The
inhibition properties of compounds have been correlated with frontier orbital
energy of highest occupied molecular
orbital energy (E_HOMO),
lowest unoccupied molecular orbital energy (E_LUMO), and energy gap (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

References

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