2015
DOI: 10.12816/0025784
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Theoretical Study of 3-Amino-1 , 2 , 4-Triazole and Its Protonated Analogue as Corrosion Inhibitors

Abstract: Quantum chemical calculations were performed on 3-Amino-1,2,4-Triazole (ATA) which may be used as a corrosion inhibitor for austenitic stainless steel. The quantum chemical properties of ATA that are most relevant to its potential action as a corrosion inhibitor have been calculated in the gas phase and in solution for comparison purposes. Calculations were carried out to study the adsorption of the protonated forms of ATA on metal surfaces. The molecular properties of the protonated ATA species were compared … Show more

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Cited by 1 publication
(2 citation statements)
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“…The global electrophilicity quantity denes the ability of the chemical species to accept electrons. In the present case the compound with high value of electrophilicity index (11.05) is the strong electrophile as comparative to some other inhibitors reported in literatures 50,51,56 and hence has the high inhibition efficiency. The inhibition efficiency has been also dened by the parameter DN which is the fraction of electron transferred from inhibiter molecule to the iron metal surface.…”
Section: Quantum Chemical Calculationssupporting
confidence: 49%
See 1 more Smart Citation
“…The global electrophilicity quantity denes the ability of the chemical species to accept electrons. In the present case the compound with high value of electrophilicity index (11.05) is the strong electrophile as comparative to some other inhibitors reported in literatures 50,51,56 and hence has the high inhibition efficiency. The inhibition efficiency has been also dened by the parameter DN which is the fraction of electron transferred from inhibiter molecule to the iron metal surface.…”
Section: Quantum Chemical Calculationssupporting
confidence: 49%
“…This value is found large as compared with other inhibitors reported elsewhere. [47][48][49][50][51] The TNC value of present molecule is found less as compared to non-ionic surfactants of the TRITON-X series. 52 In order to dene inhibition performance of the present compound the dipole moment, frontier molecular orbital energies, HOMO-LUMO gap and various chemical reactivity descriptors have been also computed ( Table 7) and discussed.…”
Section: Quantum Chemical Calculationsmentioning
confidence: 99%