A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron

ERDOĞAN Ş., Safi Z. S., KAYA S., ÖZBAKIR IŞIN D., Guo L., KAYA C.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1134, ss.751-761, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1134
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1016/j.molstruc.2017.01.037
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.751-761
  • Anahtar Kelimeler: Novel quinoline derivatives, Quantum chemical calculations, Molecular dynamics simulation approach, A computational study, Corrosion inhibitors, Density functional theory, DENSITY-FUNCTIONAL THEORY, MILD-STEEL CORROSION, MOLECULAR-STRUCTURE, ACIDIC MEDIUM, THEORETICAL EVALUATION, HYDROCHLORIC-ACID, ABSOLUTE ELECTRONEGATIVITY, ELECTROPHILICITY INDEX, SCHIFF-BASES, SIMULATION
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

In this computational study, the adsorption and corrosion inhibition properties of some novel quinoline derivatives namely, 2-amino-7-hydroxy-4-phenyl-1,4-dihydroquinoline-3-carbonitrile (Q1), 2-amino-7-hydroxy-4-(p-toly1)-1,4-dihydroquinoline-3-carbonitrile (Q2), 2-amino-7-hydroxy-4-(4-methoxypheny1)-1,4-dihydroquinoline-3-carbonitrile) (Q3) and 2-amino-4-(4-(dimethylamino)pheny1)-7-hydroxy-1,4-dihydroquinoline-3-carbonitrile (Q4) on the corrosion of iron were investigated using quantum chemical and molecular dynamics simulation approaches. Quantum chemical calculations section of the study provides enough calculation and discussion on the relationship between corrosion inhibition and global reactivity descriptors such as E-HOMO, E-LUMO, HOMO-LUMO energy gap (Delta E), chemical hardness (eta), softness (sigma), electronegativity (chi), chemical potential (mu), electrophilicity (omega), nucleophilicity (epsilon), electrons transferred from inhibitors to metal surface (Delta N), initial molecule-metal interaction energy (Delta Psi), total electronic energy (E), the energy change during electronic back-donation process (Delta Eb-d). The adsorption behaviors of studied compounds on Fe (110) surface were investigated with the help of molecular dynamics simulation approach. The binding energies calculated on Fe (110) surface of mentioned quinoline derivatives followed the order: Q4 > Q3 > Q2 > Q1. It should be noted that the results obtained in the study are in good agreement with experimental inhibition efficiency results earlier reported. (C) 2017 Elsevier B.V. All rights reserved.