The Molecular Structure and Corrosion Inhibitor Efficiency of some Cyclic Nitrogen Compounds:An DFT Study

J Chin Soc Corr Pro

2004, Vol. 24

Issue (4): 240-244 DOI:

Research Report

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The Molecular Structure and Corrosion Inhibitor Efficiency of some Cyclic Nitrogen Compounds:An DFT Study

Shiguo Zhang

滨州师专计算机科学系

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Abstract The relationship between corrosion inhibitor efficiency of some cyclic nitrogen compounds and their electronic properties of molecules has been carried out by using the quantum chemistry calculation, at the level of B3LYP with the 6-31G base sets. The chosen 5 compounds are:3-amino-1,2,4-triazole(3-ATA), 2-amino-1,3,4-thiadiazole(2-ATDA), 5-(p-tolyl)-1,3,4-triazole(TTA), 3-amino-5-methylmer-capto-1,2,4-triazole(3-AMTA) and 2-aminobenzimidazole. The reactivity was analyzed in terms of the Fukui indices. It is found that the molecules involved in this study are planar structure with conjugate system and the corrosion inhibition efficiencies have a certain linearity relation to energy of HOMO, the energy gap between LUMO and HOMO. It may be considered that these compounds are absorbed on the metal surface because the nitrogen atoms, which belong to pyridine type, offer electron pairs to the unoccupied atomic orbital.

Key words: cyclic nitrogen compounds corrosion inhibitor density functional theory(DFT)

Received: 05 March 2003

ZTFLH:

TG174.2

Corresponding Authors: Shiguo Zhang E-mail: YANGPIN@sxu.EDU.cn

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Cite this article:

Shiguo Zhang. The Molecular Structure and Corrosion Inhibitor Efficiency of some Cyclic Nitrogen Compounds:An DFT Study. J Chin Soc Corr Pro, 2004, 24(4): 240-244 .

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https://www.jcscp.org/EN/ OR https://www.jcscp.org/EN/Y2004/V24/I4/240

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