• The investigation of corrosion...

Treffer: The investigation of corrosion inhibition efficiency on some benzaldehyde thiosemicarbazones and their thiole tautomers: Computational study

Title:
The investigation of corrosion inhibition efficiency on some benzaldehyde thiosemicarbazones and their thiole tautomers: Computational study
Authors:
Karakus, Nihat, Sayin, Koray
Contributors:
Karakus, Nihat -- Sayin, Koray Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey
Publisher Information:
ELSEVIER SCIENCE BV
Publication Year:
2015
Collection:
Sivas Cumhuriyet University Institutional Repository
Subject Terms:
Modeling studies, Acid corrosion, Thione/Thiole tautomers
Document Type:
Fachzeitschrift article in journal/newspaper
Language:
English
ISSN:
1876-1070
1876-1089
Relation:
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.jtice.2014.10.024; https://hdl.handle.net/20.500.12418/7936; 48; 102; 95
DOI:
10.1016/j.jtice.2014.10.024
Availability:
https://hdl.handle.net/20.500.12418/7936
https://doi.org/10.1016/j.jtice.2014.10.024
Rights:
info:eu-repo/semantics/closedAccess
Accession Number:
edsbas.6F4AC7B
Database:
BASE

Weitere Informationen

WOS: 000351802800011 ; Quantum chemical calculations using three methods, Hartree-Fock (HF), Moller-Plesset (MP) and density functional theory (DFT/B3LYP) method with SOD, 6-31G(d,p) and 6-31++G(d,p) basis sets are performed some benzaldehyde thiosemicarbazones and their thiole tautomers. The results of the quantum chemical calculations and experimental IE% which are belong to thione tautomers are subjected to correlation analysis and indicate that their inhibition effect are closely related to some quantum chemical parameters. The active sites are determined by using MEP diagrams, proton affinities and Fukui functions. The theoretically obtained results are found to be consistent with the experimental data which are reported for thione tautomers. (C) 2014 Taiwan Institute of Chemical Engineers. Published by Elsevier B.V. All rights reserved. ; office of scientific research projects of Cumhuriyet University [F-372] ; We are grateful the office of scientific research projects of Cumhuriyet University (Project No: F-372) for financial supports. This research is made possible by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).