Treffer: Quantum chemical studies on the some inorganic corrosion inhibitors

Title:
Quantum chemical studies on the some inorganic corrosion inhibitors
Authors:
Sayin, Koray, Karakas, Duran
Contributors:
Sayin, Koray -- Karakas, Duran Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey
Publisher Information:
PERGAMON-ELSEVIER SCIENCE LTD
Publication Year:
2013
Collection:
Sivas Cumhuriyet University Institutional Repository
Subject Terms:
Modeling studies, Oxide coating, Oxidation
Document Type:
Fachzeitschrift article in journal/newspaper
Language:
English
ISSN:
0010-938X
1879-0496
Relation:
CORROSION SCIENCE; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.corsci.2013.07.023; https://hdl.handle.net/20.500.12418/8507; 77; 45; 37
DOI:
10.1016/j.corsci.2013.07.023
Availability:
https://hdl.handle.net/20.500.12418/8507
https://doi.org/10.1016/j.corsci.2013.07.023
Rights:
info:eu-repo/semantics/closedAccess
Accession Number:
edsbas.BA7261C
Database:
BASE

Weitere Informationen

WOS: 000327906200005 ; Some quantum chemical parameters were calculated by using Hartree-Fock (HF) approximation, Density Functional Theory (DFT/B3LYP) and Moller Plesset perturbation theory (MP3) methods at LANL2DZ, LANL2MB and SOD levels in gas phase and water for dichromate (Cr2O72-), chromate (CrO42-), tungstate (WO42-), molybdate (MoO42-), nitrite (NO2-) and nitrate (NO3-) which are used as inorganic corrosion inhibitors. All theoretical results and experimental inhibition efficiencies of inhibitors were subjected to correlation analyses. In a summary, MP3/SDD level in water was found as the best level. In this level, the inhibition efficiency ranking was found as CrO42- > WO42- > MoO42- > Cr2O72- > NO2- approximate to NO3-. (C) 2013 Elsevier Ltd. All rights reserved. ; office of scientific research projects of Cumhuriyet University [F-308, F-372] ; We are grateful the office of scientific research projects of Cumhuriyet University (Project No: F-308 and F-372) for financial supports. This research was made possible by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).