文献类型：期刊文献

英文题名：Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium

作者：Guo, Lei[1];Zhu, Shanhong[2];Zhang, Shengtao[1];He, Qiao[1];Li, Weihua[3]

第一作者：Guo, Lei

通讯作者：Zhang, ST[1]

机构：[1]Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400044, Peoples R China;[2]Xinxiang Univ, Sch Comp & Informat Engn, Xinxiang 453003, Peoples R China;[3]Chinese Acad Sci, Inst Oceanol, Qingdao 266071, Peoples R China

第一机构：Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400044, Peoples R China

通讯机构：[1]corresponding author), Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400044, Peoples R China.

年份：2014

卷号：87

起止页码：366-375

外文期刊名：CORROSION SCIENCE

收录：;EI(收录号：20173804171714);Scopus(收录号：2-s2.0-84905399468);WOS:【SCI-EXPANDED(收录号:WOS:000341334800039)】；

基金：This research was sponsored by the National Natural Science Foundation of China (No. 21376282).

语种：英文

外文关键词：Mild steel; Acid solutions; Modelling studies; Acid inhibition

摘要：Corrosion inhibitive performance of 4-chloro-acetophenone-O-1'-(1'.3'.4'-triazolyl)-metheneoxime (CATM), 4-fluoro-acetophenone-O-1'-(1'.3'.4'-triazolyl)-metheneoxime (FATM), and 3,4-dichloro-acetophenone-O-1'41'.3'.4'-triazolyl)-metheneoxime (DATM) during the acidic corrosion of mild steel surface was investigated using density functional theory (DFT). Quantum chemical parameters such as the highest occupied molecular orbital energy (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), energy gap (Delta E), Mulliken charges, hardness (xi), dipole moment (mu), and the fraction of electrons transferred (Delta N), were calculated. Quantitative structure activity relationship (QSAR) approach has been used, and a composite index of above-mentioned descriptors was performed to characterize the inhibition performance of the studied molecules. Furthermore, Monte Carlo simulation studies were applied to search for the best configurational space of iron/triazole derivative system. (C) 2014 Elsevier Ltd. All rights reserved.