The Quantum Chemical Calculations of Some Thiazole Derivatives
- DOI
- 10.2991/iccst-15.2015.29How to use a DOI?
- Keywords
- B3LYP, CBS-APNO, corrosion inhibition, mild stell, quantum chemical calculations, thiazole derivatives
- Abstract
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 °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 (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between ELUMO and EHOMO ( E), dipole moments (DM), molecular volume (MV), sum of the total negative charge (TNC), global hardness ( ), softness ( ), electronegativity ( ), chemical potential ( ), Global Electrophilicity ( ) and sum of electronic and zero-point energies (SEZPE) of three methods are compatible with each other very well.
- Copyright
- © 2015, the Authors. Published by Atlantis Press.
- Open Access
- This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).
Cite this article
TY - CONF AU - Murat Saracoglu AU - Fatma Kandemirli AU - Mohammed Amin AU - Can Dogan Vurdu AU - Muhammet Serdar Cavus AU - Gokhan Say ner PY - 2015/01 DA - 2015/01 TI - The Quantum Chemical Calculations of Some Thiazole Derivatives BT - Proceedings of the 3rd International Conference on Computation for Science and Technology PB - Atlantis Press SP - 149 EP - 154 SN - 2352-538X UR - https://doi.org/10.2991/iccst-15.2015.29 DO - 10.2991/iccst-15.2015.29 ID - Saracoglu2015/01 ER -