Theoretical study of corrosion inhibition of amides and thiosemicarbazones

KANDEMİRLİ F., Sagdinc S.

CORROSION SCIENCE, cilt.49, sa.5, ss.2118-2130, 2007 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 49 Sayı: 5
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.corsci.2006.10.026
  • Dergi Adı: CORROSION SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2118-2130
  • Anahtar Kelimeler: DFT, MNDO, Ab-initio calculations, corrosion inhibitors, HYDROCHLORIC-ACID, MILD-STEEL, MOLECULAR-STRUCTURE, EFFICIENCY, CHEMISTRY, DENSITY, ATOMS
  • Kocaeli Üniversitesi Adresli: Evet

Özet

An examination of quantum chemical and corrosion inhibition studies were carried out to investigate whether any clear links exist between the results of quantum chemical calculations and the experimental efficiencies of urea (U), thiourea (TU), acetamide (A), thioacetamide (TA), semicarbazide (SC), thiosemicarbazide (TSC), methoxybenzaldehydethiosemicarbazone (MBTSC), 2-acetyl-pyridine-(4phenyl) thiosemicarbazone (2AP4PTSC), 2-acetylpyridine-(4-methyl) thiosemicarbazone (2AP4MTSC), benzointhiosemicarbazone (BZOTSC) and benzilthiosemicarbazone (BZITSC) being corrosion inhibitors. The quantum chemical calculations have been performed by using DFT, ab-initio molecular orbital and semi-empirical methods for some amides and thiosemicarbozone derivatives being corrosion inhibitors. The highest occupied molecular orbital energy (E-HOMO), lowest unoccupied molecular orbital energy (E-LUMO), the energy gap between E-HOMO and E-LUMO (Delta EHOMO-LUMO), dipole moments (mu), charges on the C, O, N, S atoms, the total energies of the molecules and the polarizabilities a), the coefficients of the development of the MO over the atomic orbital (AO) corresponding to the between atoms which a new bond is established have been calculated.