The Quantum Chemical Investigation on the Structure-Activity Relationship of a Schiff Base Corrosion Inhibitor

IF 0.8 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Materials Science-medziagotyra Pub Date : 2023-08-16 DOI:10.5755/j02.ms.33818
Hong Ju, Di Zhu, Shu-Fa Liu, Hanzhi Li
{"title":"The Quantum Chemical Investigation on the Structure-Activity Relationship of a Schiff Base Corrosion Inhibitor","authors":"Hong Ju, Di Zhu, Shu-Fa Liu, Hanzhi Li","doi":"10.5755/j02.ms.33818","DOIUrl":null,"url":null,"abstract":"This study investigated the relationship between the molecular structure and the corrosion inhibition efficiency of three corrosion inhibitors for steel in acidic media using the DFT method. First, the molecular conformations of the three compounds were optimized and the populations of charges and frontier orbitals were obtained at the B3LYP/6-311G level. Quantum chemical parameters were also obtained by calculations, including the highest occupied molecular orbital energy (EHOMO), the energy gap (ELUMO−EHOMO), the total energy of the molecule, the dipole moment and the number of electrons transferred (ΔN). The results of the correlation between quantum chemical parameters and inhibition efficiencies demonstrated that the inhibition efficiency of the inhibitors increased with the decrease of ELUMO-EHOMO and the increase of ΔN. The regions with nitrogen and oxygen atoms are the sites most likely to bond with iron atoms by donating electrons.","PeriodicalId":18298,"journal":{"name":"Materials Science-medziagotyra","volume":null,"pages":null},"PeriodicalIF":0.8000,"publicationDate":"2023-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Science-medziagotyra","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.5755/j02.ms.33818","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

This study investigated the relationship between the molecular structure and the corrosion inhibition efficiency of three corrosion inhibitors for steel in acidic media using the DFT method. First, the molecular conformations of the three compounds were optimized and the populations of charges and frontier orbitals were obtained at the B3LYP/6-311G level. Quantum chemical parameters were also obtained by calculations, including the highest occupied molecular orbital energy (EHOMO), the energy gap (ELUMO−EHOMO), the total energy of the molecule, the dipole moment and the number of electrons transferred (ΔN). The results of the correlation between quantum chemical parameters and inhibition efficiencies demonstrated that the inhibition efficiency of the inhibitors increased with the decrease of ELUMO-EHOMO and the increase of ΔN. The regions with nitrogen and oxygen atoms are the sites most likely to bond with iron atoms by donating electrons.
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
席夫碱缓蚀剂构效关系的量子化学研究
采用DFT方法研究了三种缓蚀剂在酸性介质中对钢的缓蚀效率与分子结构之间的关系。首先,对这3种化合物的分子构象进行了优化,得到了B3LYP/6-311G能级上的电荷和前沿轨道居群;通过计算得到了分子的最高已占轨道能(EHOMO)、能隙(ELUMO−EHOMO)、分子总能量、偶极矩和转移电子数(ΔN)等量子化学参数。量子化学参数与抑制效率的相关结果表明,抑制剂的抑制效率随着ELUMO-EHOMO的降低和ΔN的增加而增加。有氮和氧原子的区域是最有可能通过提供电子与铁原子成键的位置。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
Materials Science-medziagotyra
Materials Science-medziagotyra 工程技术-材料科学:综合
CiteScore
1.70
自引率
10.00%
发文量
92
审稿时长
6-12 weeks
期刊介绍: It covers the fields of materials science concerning with the traditional engineering materials as well as advanced materials and technologies aiming at the implementation and industry applications. The variety of materials under consideration, contributes to the cooperation of scientists working in applied physics, chemistry, materials science and different fields of engineering.
期刊最新文献
The Effect of Self-Healing Microorganism-Encapsulating Concrete on Enhancing Concrete Compressive Strength Fabrication of Functional Coating Layer for Emerging Transparent Electrodes using Antimony Tin Oxide Nano-colloid Fabrication of High-Performance Insulated Metal Substrates Employing h-BN Mixture/Epoxy Composite Coated on Roughened Copper Plate Performance and Phase Change Kinetic Investigations on Capric-Myristic Acid Eutectic Mixtures for Energy-Saving Construction The Photocatalytic Activity of the Bi2O3-B2O3-ZnO-TiO2 Glass Coating
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1