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

Year 2021, Volume: 11 Issue: 3, 2142 - 2151, 01.09.2021

Erdem Ergan

https://doi.org/10.21597/jist.873923

Cited By: 1

Abstract

In this work, the corrosion prevention behaviors of pyrimidine derivatives (1-12) were investigated by theoretical quantum chemical calculation. Quantum chemical parameters obtained by theoretical calculations such as the Highest Occupied Molecular Orbital (HOMO), Lowest Empty Molecular 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 derivatives compounds were calculated. However, nonlinear optical (NLO) properties have also been investigated. When the quantum chemical parameters obtained by theoretical calculations are examined, it has shown that compound 10 can be used as a good corrosion inhibitor with small ΔEgap (EHOMO-ELUMO), chemical hardness (η) values and high global electrophilicity index (ω), "ΔN" values.

Keywords

Pyrimidine, Corrosion inhibition, dft, homo-lumo

Supporting Institution

Van Yüzüncü Yıl Üniversitesi

Project Number

FBA-2019-8153

Thanks

This study was supported by the Scientific Research Projects Coordination Unit of Van Yuzuncu Yil University with the project number FBA-2019-8153.

Potansiyel Korozyon İnhibitörü Olarak Pirimidin Türevlerinin DFT Hesaplaması ile Teorik Çalışmalar

Abstract

Bu çalışmada pirimidin türevlerinin (1-12) korozyon önleme davranışları teorik kuantum kimyasal 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 kimyasal sertlik (η) gibi teorik hesaplamalarla elde edilen kuantum kimyasal parametreleri B3LYP / 6-31G (d, p) seviyesinde yoğunluk fonksiyonel teorisi (DFT) kullanılarak hesaplandı. Ayrıca, demir yüzeyi ile pirimidin türevi bileşikler arasında transfer edilen elektronların (ΔN) fraksiyonu hesaplandı. Bununla birlikte, doğrusal olmayan optik (NLO) özellikler de incelenmiştir. Teorik hesaplamalarla elde edilen kuantum kimyasal parametreleri incelendiğinde, bileşik 10’un düşük ΔEgap (EHOMO-ELUMO), kimyasal sertlik (η) değerleri ve yüksek global elektrofilik indeksi, "ΔN" değerleri ile iyi bir korozyon önleyici olarak kullanılabileceğini göstermiştir.

Keywords

Pirimidin, korozyon inhibisyonu, dft, homo-lumo

Project Number

FBA-2019-8153

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