DFT ile benzimidazol türevlerinin korozyon inhibitörü olarak incelenmesi

Benzimidazol türevleri, korozyon önleyici moleküllerin aktivitesini araştırıldı. Kuantum kimyasal hesaplamasında, EHOMO, ELUMO, ΔE (HOMO-LUMO enerji aralığı), elektronegatiflik, kimyasal sertlik, global yumuşaklık, nükleofilik gibi farklı parametreler gaussian 09 yazılımı ile hesaplandı. Çalışılan moleküller, Hartree-Fock (HF) ve Becke, 3-parametre Lee-Yang-Parr (B3LYP) yöntemi kullanılarak sdd, cep-4g, 3-21G, 6-31G, 6-31 ++ G, lanl2dz temel sette gaz ve sulu fazda hesaplamaları yapıldı. Korozyon inhibitörü sıralamasını aşağıdaki gibi görebiliriz: 4NPBI> 4APBI> 2NPBI> 2APBI> 4BPBI> 4MPBI> 4CPBI> PBI, b3lyp metodunda lanl2dz ve sdd settinde.

Investigation of Benzimidazole Derivates as Corrosion Inhibitor by DFT

Benzimidazole derivates are investigated the activity of corrosion inhibitor molecules.In quantum chemical calculation, different parameters such as EHOMO, ELUMO, ΔE (HOMO-LUMO energy gap), electronegativity, chemical hardness, global softness, nucleophilicity are calculated by Gaussian 09 software. Studied molecules were performed using the Hartree-Fock (HF) and Becke, 3-parameter, Lee-Yang-Parr (B3LYP) method with sdd, cep-4g, 3-21G, 6-31G, 6-31++G, lanl2dz basis set in gas and aqueous phase. We can see the corrosion inhibitor ranking as: 4NPBI > 4APBI > 2NPBI > 2APBI > 4BPBI > 4MPBI > 4CPBI > PBI in B3lyp method with sdd and lanl2dz.

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