Creatine and creatinine as copper corrosion inhibitors: A DFT study

Abstract

The present study aimed to examine the influence of molecular and electronic structure on the corrosion inhibition effects of creatine and creatinine compounds. To this end, density functional theory calculations were conducted to determine various quantum chemical parameters, including the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), and energy gap (ΔE) at the B3LYP/6-311G++(d,p) basis set. Furthermore, the global reactivity parameters are evaluated from the vertical ionization potential and electron affinity. It was postulated that no a priori understanding could be derived regarding the corrosion inhibition properties of the studied compounds through the application of calculated descriptors.