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

Yıl 2021, Cilt: 11 Sayı: 3, 2142 - 2151, 01.09.2021

Erdem Ergan

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

Öz

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.

Anahtar Kelimeler

Pyrimidine, Corrosion inhibition, dft, homo-lumo

Destekleyen Kurum

Van Yüzüncü Yıl Üniversitesi

Proje Numarası

FBA-2019-8153

Teşekkür

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

Öz

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.

Anahtar Kelimeler

Pirimidin, korozyon inhibisyonu, dft, homo-lumo

Proje Numarası

FBA-2019-8153

Kaynakça

• Arora P, Kumar S, Sharma MK, Mathur SP, 2007. Corrosion Inhibition of Aluminium by Capparis decidua in Acidic Media. E-Journal of Chemistry, 4(4): 450 – 456.
• Becke, AD, 1993. A new mixing of Hartree-Fock and local density-functional theories. The Journal of Chemical Physics. 98: 1372-1377.
• Brus LE, 1983. A simple model for the ionization potential, electron affinity, and aqueous redox potentials of small semiconductor crystallites. The Journal of Chemical Physics, 79: 5566–5571.
• Chattaraj PK, Sarkar U, Roy DR, 2006. Electrophilicity Index. Chemical Reviews, 106: 2065-2091.
• Dam B, Jamatia R, Gupta A, Pal AK, 2017. Metal-Free Greener Syntheses of Pyrimidine Derivatives Using a Highly Efficient and Reusable Graphite Oxide Carbocatalyst under Solvent-Free Reaction Conditions, ACS Sustainable Chemistry & Engineering, 5: 11459-11469.
• Davis JR, 2000. Corrosion: Understanding the Basics. ASM International, p.6–9.
• Dutta A, Saha SK, Adhikari U, Banerjee P, Sukul D, 2017. Effect of substitution on corrosion inhibition properties of 2-(substituted phenyl) benzimidazole derivatives on mild steel in 1 M HCl solution: a combined experimental and theoretical approach. Corrosion Science, 123: 256-266.
• Ergan E, Akbas E, 2018. Studies on theoretical calculations of corrosion inhibition behavior of pyridazine and pyrazole derivatives. Fresenius Environmental Bulletin, 27(12B): 9549-9556.
• Frisch MJ, et al., 2010. Gaussian 09, Revision B.01. Gaussian, Inc., Wallingford, CT.
• Hackerman N, Hurd RM, 1960. In: Proc. 1st Int. Cong. On Metallic Corrosion, London, pp. 166.
• Heakal FET, Rizk SA, Elkholy AE, 2018. Characterization of newly synthesized pyrimidine derivatives for corrosion inhibition as inferred from computational chemical analysis. Journal of Molecular Structure, 1152: 328-336.
• Koopmans T, 1993. Ordering of wave functions and eigen-energies to the individual electrons of an atom. Physica, 1: 104-113.
• Lee C, Yang W, Parr RG, 1988. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B. 37(2): 785-789.
• Lukovits I, Kalman E, Zucchi F, 2001. Corrosion Inhibitors-Correlation between Electronic Structure and Efficiency. Corrosion, 57: 3-8.
• Makov G, 1995. Chemical hardness in density functional theory. The Journal of Physical Chemistry, 99: 9337-9339
• Parr RG, Yang W, 1989. Density functional theory of atoms and molecules. Oxford University Press, Oxford.
• Pearson RG, 1963. Hard and soft acids and bases. Journal of the American Chemical Society, 85: 3533-3539.
• Pearson RG, 1968. Hard and soft acids and bases, HSAB, part 1: Fundamental principles. J Journal of Chemical Education, 45: 581-587.
• Ramírez-Ramírez JZ, Rubicelia Vargas R, Garza J, Gázquez JL, 2010. Simple Charge-Transfer Model for Metallic Complexes. The Journal of Physical Chemistry A, 114(30): 7945-7951.
• Ravikumar C, Joe IH, Jayakumar VS, 2008. Charge transfer interactions and nonlinear optical properties of push-pull chromophore benzaldehyde phenylhydrazone: A vibrational approach. Chemical Physics Letters, 460: 552–558.
• Riggs OL, Every RL, 1962. Study of organic inhibition for hydrochloric acid attack on iron. Corrosion, 18: 262-269.
• Roberge PR, 2000. Handbook of Corrosion Engineering. McGraw-Hill, Martinsburg, 1140 p.
• Sanderson RT, 1954. Electronegativities in inorganic chemistry, Journal of Chemical Education, 31: 2-7. Sanderson RT, 1976. Chemical bond and bond energy. Academic Press, New York.
• Young DC, 2001. A practical guide for applying techniques to real world problems in Computational Chemistry. John Wiley and Sons Inc. 630p, New York.
• Zarrouk A, Hammouti B, Dafali A, Bouachrine M, Zarrok H, Boukhris S, Al- Deyab SS, 2014. A theoretical study on the inhibition efficiencies of some quinoxalines as corrosion inhibitors of copper in nitric acid. Journal of Saudi Chemical Society, 18: 450-455.
• Zhang Z, Li W, Zhang W, Huang X, Ruan L, Wu L, 2018. Experimental, quantum chemical calculations and molecular dynamics (MD) simulation studies of methionine and valine as corrosion inhibitors on carbon steel in phase change materials (PCMs) solution. Journal of Molecular Liquids, 272: 528-538.