Quantum Chemical Study on the Corrosion Inhibition Property of Some Heterocyclic Azole Derivatives
Quantum chemical calculations based on density functional theory (DFT) method were performed on heterocyclic azole derivatives as corrosion inhibitors for mild steel in acid media to investigate the relationship between molecular structure of the inhibitors and the corresponding inhibition efficienc...
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| Veröffentlicht in: | Oriental journal of chemistry 2015, Vol.31 (3), p.1741-1750 |
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| container_issue | 3 |
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| container_title | Oriental journal of chemistry |
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| creator | Anusuya, N Sounthari, P Saranya, J Parameswari, K Chitra, S |
| description | Quantum chemical calculations based on density functional theory (DFT) method were performed on heterocyclic azole derivatives as corrosion inhibitors for mild steel in acid media to investigate the relationship between molecular structure of the inhibitors and the corresponding inhibition efficiencies (%). Quantum chemical parameters most relevant to their potential action as corrosion inhibitors have been calculated in the non-protonated and protonated forms in aqueous phase for comparison. Results obtained in this study indicate thatin acidic media, both the protonated and non-protonated forms of the azoles represent the better actual experimental situation. |
| doi_str_mv | 10.13005/ojc/310355 |
| format | Article |
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Quantum chemical parameters most relevant to their potential action as corrosion inhibitors have been calculated in the non-protonated and protonated forms in aqueous phase for comparison. Results obtained in this study indicate thatin acidic media, both the protonated and non-protonated forms of the azoles represent the better actual experimental situation.</description><identifier>ISSN: 0970-020X</identifier><identifier>EISSN: 2231-5039</identifier><identifier>DOI: 10.13005/ojc/310355</identifier><language>eng</language><publisher>Bhopal: Oriental Scientific Publishing Company</publisher><subject>Corrosion ; Corrosion inhibitors ; Corrosion potential ; Corrosion tests ; Density functional theory ; Derivatives ; Efficiency ; Ethanol ; Heterocyclic compounds ; Low carbon steels ; Mathematical analysis ; Molecular structure ; Organic chemistry ; Quantum chemistry</subject><ispartof>Oriental journal of chemistry, 2015, Vol.31 (3), p.1741-1750</ispartof><rights>2015. 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Quantum chemical parameters most relevant to their potential action as corrosion inhibitors have been calculated in the non-protonated and protonated forms in aqueous phase for comparison. 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Quantum chemical parameters most relevant to their potential action as corrosion inhibitors have been calculated in the non-protonated and protonated forms in aqueous phase for comparison. Results obtained in this study indicate thatin acidic media, both the protonated and non-protonated forms of the azoles represent the better actual experimental situation.</abstract><cop>Bhopal</cop><pub>Oriental Scientific Publishing Company</pub><doi>10.13005/ojc/310355</doi><tpages>10</tpages><oa>free_for_read</oa></addata></record> |
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| ispartof | Oriental journal of chemistry, 2015, Vol.31 (3), p.1741-1750 |
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| subjects | Corrosion Corrosion inhibitors Corrosion potential Corrosion tests Density functional theory Derivatives Efficiency Ethanol Heterocyclic compounds Low carbon steels Mathematical analysis Molecular structure Organic chemistry Quantum chemistry |
| title | Quantum Chemical Study on the Corrosion Inhibition Property of Some Heterocyclic Azole Derivatives |
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