Quantum Chemical Studies on the Corrosion Inhibition of Fe78B13Si9 glassy alloy in Na2SO4 Solution of Some Thiosemicarbazone Derivatives

Creative Commons License

SARAÇOĞLU M., Elusta M. I. A., KAYA S., KAYA C., KANDEMİRLİ F.

INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, cilt.13, sa.8, ss.8241-8259, 2018 (SCI-Expanded, Scopus)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 13 Sayı: 8
  • Basım Tarihi: 2018
  • Doi Numarası: 10.20964/2018.08.74
  • Dergi Adı: INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.8241-8259
  • Anahtar Kelimeler: Corrosion, Inhibitors, organic molecules, Fe78B13Si9 glassy alloy, theoretical study, MILD-STEEL CORROSION, DENSITY-FUNCTIONAL THEORY, MOLECULAR-DYNAMICS SIMULATION, HYDROCHLORIC-ACID SOLUTION, 1.0 M HCL, SULFURIC-ACID, SCHIFF-BASES, BENZIMIDAZOLE DERIVATIVES, THIADIAZOLE DERIVATIVES, THEORETICAL EVALUATION
  • Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

In this study, the density functional theory (DFT) at the gradient-corrected correlation functional of Lee-Yang-Parr (B3LYP) functional with 6-311++G(2d,2p), correlation-consistent, polarized valence, X-zeta (cc-pVTZ) basis sets, BP86 functional with/6-311++G(2d,2p) basis set and ab initio calculations using the Hartree-Fock (HF)/6-311++G(2d, 2p) methods in gas and water phase of neutral and protonated forms of molecules were performed on six thiosemicarbazone derivatives, namely 4-methyl acetophenone thiosemicarbazone (Inh 1), 4-methoxy acetophenone thiosemicarbazone (Inh 2), Benzaldehyde thiosemicarbazone (Inh 3), 4-methoxy benzaldehyde thiosemicarbazone (Inh 4), 4-ethyl benzaldehyde thiosemicarbazone (Inh 5) and 4-bromo benzaldehyde thiosemicarbazone (Inh 6). The quantum chemical parameters/descriptors, namely, dipole moment (D), highest occupied molecular orbital energy (E-HOMO), lowest unoccupied molecular orbital energy (E-LUMO), HOMO-LUMO energy gap (Delta E), absolute electronegativity (chi), absolute hardness (eta), softness (sigma), proton affinity (PA), electrophilicity (omega) and nucleophilicity (epsilon) were calculated and correlated with the experimental inhibition efficiencies (% IE). It was observed that the theoretical and experimental results were in good agreement.