Proceedings of the 3rd International Conference on Computation for Science and Technology

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The Quantum Chemical Calculations of Some Thiazole Derivatives

Authors
Murat Saracoglu, Fatma Kandemirli, Mohammed Amin, Can Dogan Vurdu, Muhammet Serdar Cavus, Gokhan Say ner
Corresponding Author
Murat Saracoglu
Available Online January 2015.
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/).

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Volume Title
Proceedings of the 3rd International Conference on Computation for Science and Technology
Series
Advances in Computer Science Research
Publication Date
January 2015
ISBN
10.2991/iccst-15.2015.29
ISSN
2352-538X
DOI
10.2991/iccst-15.2015.29How to use a DOI?
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

risenwbib
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  -