Akademik Veri Yönetim Sistemi
JOURNAL OF MOLECULAR STRUCTURE, cilt.1284, ss.1-19, 2023 (SCI-Expanded)
Interesting results have been found for new compounds derived from oxo-pyrimidine to protect of
mild steel (MS) in 1 M hydrochloric acid. These the compounds are 1-(5-(4-Methoxy-benzoyl)-4-
(4-methoxy-phenyl)-2-oxo-2H-pyrimidin-1-yl]-(4-methoxy-phenyl)-urea (MMOM) and 1-(5-(4-
methoxy-benzoyl)-4-(4-methoxy-phenyl)-2-oxo-2H-pyrimidin-1-yl)-3-(4-methlyphenyl)-
thiourea (MMOPM). In this study, the impact of immersion time on inhibitor effectiveness was
also investigated. Both substances function as mixed-type inhibitors, according to the
electrochemical data. At 5×10-4 M and a 72-hour immersion duration, MMOM is more effective
than MMOPM (98.42% vs. 94.49%). The Langmuir isotherm system provided the best match for
both compounds, with chemisorption as the kind of adsorption. According to the findings of
surface characterisation, both chemicals may be adsorbed on mild steel surfaces to reduce
corrosion. Inhibitor simulations using density functional theory revealed that the protonated state
is more reactive than the neutral state and coincides with experimental findings. The outcomes
demonstrated that both compounds may be utilized as new mild steel corrosion inhibitors in harsh
conditions and long-term immersion. The theoretical study, based on quantum chemical
calculations of the compounds, performed by the DFT/BP86 method with a 6-311G(d,p) basis set
by using Gaussian 09, Revision A.02 program, were also included to support experimental results.
The various quantum chemical parameters such as EHOMO, ELUMO, chemical hardness and chemical
softness, electronegativity of the investigated molecules were calculated, and their inhibition
efficiency were discussed. The outcomes demonstrated that both compounds may be utilized as
new mild steel corrosion inhibitors in harsh conditions and long-term immersion