{"title":"席夫碱缓蚀剂构效关系的量子化学研究","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":"{\"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}","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}
The Quantum Chemical Investigation on the Structure-Activity Relationship of a Schiff Base Corrosion Inhibitor
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.
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.