Theoretical elucidation on the inhibition mechanism of pyridine-pyrazole compound: A Hartree Fock study

IMR OpenIR

	Theoretical elucidation on the inhibition mechanism of pyridine-pyrazole compound: A Hartree Fock study
	H. F. Ma; S. H. Chen; Z. B. Liu; Y. M. Sun
	2006
发表期刊	Journal of Molecular Structure-Theochem
ISSN	0166-1280
卷号	774 期号:1-3 页码:19-22
摘要	The inhibitive effect of three nitrogen-heterocyclic compounds including 3,5-dimethyl-1H-pyrazole (PI), pyridine (P2) and 2-(3-methyl- 1H-pyrazol-5-yl) pyridine (P3) against steel corrosion has been studied using ab initio quantum chemical method. It is found that when the organic molecule adsorbs on the steel surface, molecular structure influences its interaction mechanism. P3 has the best inhibition efficiency because of the synergistic effect of pyridine and pyrazole rings. It is also investigated that the inhibition efficiency has certain relationship to highest occupied molecular orbital (HOMO) energy and the combined energy between the inhibitor molecules and the iron atom. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	shandong univ, dept chem, jinan 250100, peoples r china. shandong jianzhu univ, dept environm engn, jinan 250101, peoples r china. state key lab corros & protect, shenyang 110015, peoples r china. shandong chem ind res inst, jinan 250014, peoples r china.;chen, sh (reprint author), shandong univ, dept chem, jinan 250100, peoples r china;shchen@sdu.edu.cn
关键词	Inhibition Mechanism Quantum Chemical Calculation Hartree Fock Corrosion Inhibition Molecular-structure Hydrochloric-acid Iron Electrode Sulfuric-acid Mild-steel Adsorption Efficiency Models Media
URL	查看原文
WOS记录号	WOS:000242206600004
引用统计	被引频次：79[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34396
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. F. Ma,S. H. Chen,Z. B. Liu,et al. Theoretical elucidation on the inhibition mechanism of pyridine-pyrazole compound: A Hartree Fock study[J]. Journal of Molecular Structure-Theochem,2006,774(1-3):19-22.
APA	H. F. Ma,S. H. Chen,Z. B. Liu,&Y. M. Sun.(2006).Theoretical elucidation on the inhibition mechanism of pyridine-pyrazole compound: A Hartree Fock study.Journal of Molecular Structure-Theochem,774(1-3),19-22.
MLA	H. F. Ma,et al."Theoretical elucidation on the inhibition mechanism of pyridine-pyrazole compound: A Hartree Fock study".Journal of Molecular Structure-Theochem 774.1-3(2006):19-22.