Open AccessAb initioMP2 and DFT studies of ethyl-p-methoxycinnamate and its derivatives as corrosion inhibitors of iron in acidic medium
Author(s) -
Saprizal Hadisaputra,
Agus Purwoko,
Aliefman Hakim,
Lalu Rudyat Telly Savalas,
Ratih Rahmawati,
Saprini Hamdiani,
Nuryono Nuryono
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1402/5/055046
Subject(s) - electronegativity , ionization energy , molecular orbital , chemistry , computational chemistry , electron affinity (data page) , metal , corrosion , ab initio , electron transfer , homo/lumo , molecule , corrosion inhibitor , ionization , organic chemistry , ion
The efficiency of ethyl-p-methoxycinnamate(EPE) and its derivatives as corrosion inhibitors of iron in acid environment has been studied to find the relationship between molecular structure and electronic parameters with their efficiency of corrosion inhibition. The ab initio MP2 perturbation theory and DFT method were applied to calculate molecular structure and electronic parameters of inhibitors. Computational and experimental corrosion inhibition efficiency show that the electronic properties of molecules, including the orbital molecular frontier energy (HOMO and LUMO energy), ionization potential, electron affinity, electronegativity, number of electron transfer from inhibitor to metal and interaction energy have a strong relationship with inhibition performance. Interaction mechanism obtained from natural bond orbital analysis was employed to study the interactions between inhibitors with iron metal in more detail. The presence of electron donor groups within the frameworks of inhibitors has a less significant effect compared to π-electron contribution on corrosion inhibition performance.