The Quantum Chemical Calculations of Some Thiazole Derivatives


Saraçoğlu M. , Kandemirli F., Amin M. A. , Vurdu C. D. , Cavus M. S. , Sayıner G.

3rd International Conference on Computation for Science and Technology (ICCST), Endonezya, 23 - 25 Eylül 2014, cilt.5, ss.149-154 identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Cilt numarası: 5
  • Basıldığı Ülke: Endonezya
  • Sayfa Sayıları: ss.149-154

Özet

An examination of quantum chemical and corrosion inhibition studies for some thiazole derivatives, namely 2-amino-4-(p-tolyl) thiazole (APT), 2-methoxy-1,3-thiazole (MTT) and thiazole-4-carboxaldehyde (TCA) had been tested as corrosion safe inhibitors for mild steel (CRS) in 0.5 M H2SO4 solutions at 25 degrees C temperature. The correlation between inhibition efficiency and descriptor variables obtained from the quantum chemical calculation using B3LYP/6-311G(d, p), B3LYP/6-311++ G(2d,2p), and CBS-APNO methods. Result showed that APT could have better performance as corrosion inhibitor for the non-protonated and protonated for gas and solvent phase compounds using CBS-Q method. The results of the highest occupied molecular orbital energy (E-HOMO), lowest unoccupied molecular orbital energy (E-LUMO), the energy gap between E-LUMO and E-HOMO (Delta E), dipole moments (DM), molecular volume (MV), sum of the total negative charge (TNC), global hardness (eta), softness (sigma), electronegativity (chi), chemical potential (mu), Global Electrophilicity (omega) and sum of electronic and zero-point energies (SEZPE) of three methods are compatible with each other very well.