TY  - JOUR
T1  - Quantum Chemical Calculations for Corrosion Inhibition of Pyrimidine Derivatives
AU  - Akbas, Esvet
AU  - Ergan, Erdem
AU  - Donmez, Hakan
PY  - 2019
DA  - July
JF  - The Eurasia Proceedings of Science Technology Engineering and Mathematics
JO  - EPSTEM
PB  - ISRES Publishing
WT  - DergiPark
SN  - 2602-3199
SP  - 142
EP  - 147
VL  - 6
LA  - en
AB  - Theinhibition properties of compounds have been correlated with frontier orbitalenergy of highest occupied molecularorbital energy (EHOMO),lowest unoccupied molecular orbital energy (ELUMO), and energy gap (ΔELUMO–HOMO).  There is a good correlation between the speedof corrosion and EHOMO that is often associated with the electrondonating ability of the molecule. The literature shows that the adsorption ofthe molecule on the metal surface can occur on the basis of donor–acceptorinteractions between the lone pairs on hetero atoms or π electrons of themolecule and the empty d orbital ofthe metal atom. In the present work, pyrimidine derivatives have beeninvestigated as corrosion inhibitors for iron using density functional theory. 
KW  - Pyrimidine
KW  - Corrosion
KW  - Quantum chemical calculation
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UR  - https://dergipark.org.tr/en/pub/epstem/issue//616181
L1  - https://dergipark.org.tr/en/download/article-file/801656
ER  -