{"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":49875,"journal":{"name":"Materials Science-Poland","volume":" ","pages":""},"PeriodicalIF":1.1000,"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\":49875,\"journal\":{\"name\":\"Materials Science-Poland\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":1.1000,\"publicationDate\":\"2023-08-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials Science-Poland\",\"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\":\"Q3\",\"JCRName\":\"Engineering\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Science-Poland","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":"Q3","JCRName":"Engineering","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:
Material Sciences-Poland is an interdisciplinary journal devoted to experimental research into results on the relationships between structure, processing, properties, technology, and uses of materials. Original research articles and review can be only submitted.