Theoretical elucidation on the inhibition mechanism of pyridine-pyrazole compound: A Hartree Fock study
文献类型：期刊论文
| 作者 | H. F. Ma ; S. H. Chen ; Z. B. Liu ; Y. M. Sun |
| 刊名 | Journal of Molecular Structure-Theochem
 |
| 出版日期 | 2006 |
| 卷号 | 774期号:1-3页码:19-22 |
| 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 |
| ISSN号 | 0166-1280 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34396]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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