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

被引：78
作者：
Ma, Hongfang
Chen, Shenhao [1 ]
Liu, Zhibao
Sun, Youmin
机构：
[1] Shandong Univ, Dept Chem, Jinan 250100, Peoples R China
[2] Shandong Jianzhu Univ, Dept Environm Engn, Jinan 250101, Peoples R China
[3] State Key Lab Corros & Protect, Shenyang 110015, Peoples R China
[4] Shandong Chem Ind Res Inst, Jinan 250014, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2006年 / 774卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
inhibition mechanism; quantum chemical calculation; Hartree Fock;
D O I：
10.1016/j.theochem.2006.06.044
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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.
引用
收藏
页码：19 / 22
页数：4
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