Quantum chemical study of thiaozole derivatives as corrosion inhibitors based on density functional theory

TÜZÜN B., Bhawsar J.

ARABIAN JOURNAL OF CHEMISTRY, cilt.14, sa.2, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 14 Sayı: 2
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.arabjc.2020.102927
  • Dergi Adı: ARABIAN JOURNAL OF CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Compendex, INSPEC, Directory of Open Access Journals
  • Anahtar Kelimeler: DFT, Thiaozole derivatives, Quantum chemical studies, Corrosion Inhibition, Metal
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Quantum chemical and theoretical calculations were carried out in the present study of some thiaozole derivatives. Relationship between electronic parameters of thiaozole derivatives 5-benzylidene-2,4-dioxo tetrahydro1,3-thiazole (5-BDT) 5-(4'-isopropylbenzylidene)-2,4-dioxotetrahydro-1,3-thiazole (5IPBDT), 5-(3'-thenylidene)-2,4-dioxotetrahydro-1,3-thiazole (5-TDT) and 5-(3', 4'dimetoxybenzylidene)-2,4-dioxotetrahydro-1,3-thiazole (5-MBDT) and corrosion inhibition efficiency have been investigated by the Hartree-Fock (HF) and Becke, 3-parameter, Lee-Yang-Parr (B3LYP), M06-2X method with 3-21G, 6-31G, and sdd basis set. All calculations have been performed using the Gaussian 09W suite of programs. The properties most relevant to their potential action as corrosion inhibitors: EHOMO, ELUMO, Delta E (HOMO-LUMO energy gap), electronegativity (chi), chemical potential (mu), chemical hardness (eta), electrophilicity (omega), nucleophilicity (epsilon), global softness (sigma) and proton affinity (PA) have been studied. (C) 2020 Published by Elsevier B.V. on behalf of King Saud University.