Potansiyel Korozyon İnhibitörü Olarak Pirimidin Türevlerinin DFT Hesaplaması ile TeorikÇalışmalar

Bu çalışmada pirimidin türevlerinin (1-12) korozyon önleme davranışları teorik kuantumkimyasal hesaplaması ile incelenmiştir. Tüm bileşikler için, moleküler elektrostatik potansiyel haritaları(MEP), En Yüksek İşgal Edilen Moleküler Orbital (HOMO), En Düşük Boş Moleküler Orbital(LUMO), elektronegatiflik (χ), kimyasal potansiyel (µ), global elektrofiliklik indeks (ω) ve kimyasalsertlik (η) gibi teorik hesaplamalarla elde edilen kuantum kimyasal parametreleri B3LYP / 6-31G (d, p)seviyesinde yoğunluk fonksiyonel teorisi (DFT) kullanılarak hesaplandı. Ayrıca, demir yüzeyi ilepirimidin türevi bileşikler arasında transfer edilen elektronların (ΔN) fraksiyonu hesaplandı. Bununlabirlikte, doğrusal olmayan optik (NLO) özellikler de incelenmiştir. Teorik hesaplamalarla elde edilenkuantum kimyasal parametreleri incelendiğinde, bileşik 10’un düşük Δ$E_{gap}$ ($E_{HOMO}$-$E_{LUMO}$), kimyasalsertlik (η) değerleri ve yüksek global elektrofilik indeksi, "ΔN" değerleri ile iyi bir korozyon önleyiciolarak kullanılabileceğini göstermiştir.

Theoretical Studies via DFT Calculation of Pyrimidine Derivatives as Potential Corrosion Inhibitor

In this work, the corrosion prevention behaviors of pyrimidine derivatives (1-12) wereinvestigated by theoretical quantum chemical calculation. Quantum chemical parameters obtained bytheoretical calculations such as the Highest Occupied Molecular Orbital (HOMO), Lowest EmptyMolecular Orbital (LUMO), molecular electrostatic potential maps (MEP), electronegativity (χ),chemical potential (µ), global electrophilicity index (ω), chemical hardness (η) and global softness (σ) for all compounds were studied using density functional theory (DFT) at the B3LYP / 6-31G (d, p) level.Also, the fraction of transferred electrons (ΔN) between the iron surface and the pyrimidine derivativescompounds were calculated. However, nonlinear optical (NLO) properties have also been investigated.When the quantum chemical parameters obtained by theoretical calculations are examined, it has shownthat compound 10 can be used as a good corrosion inhibitor with small Δ$E_{gap}$ ($E_{HOMO}$-$E_{LUMO}$), chemicalhardness (η) values and high global electrophilicity index (ω), "ΔN" values.

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