摘要
用量子化学半经验算法AM1方法,在6-31G基组水平上,对十二种N-芳基-α-氨基苄基膦酸缓蚀性能与分子结构的关系进行了研究,讨论了量子化学计算结果与缓蚀性能的关系。结果表明,这些缓蚀剂的缓蚀效率与分子的最高占据轨道能量EHOMO、氮原子的净电荷、苯环碳原子净电荷之间有很好的相关性,并讨论了缓蚀机理。
The relationships between corrosion inhibitor efficiency of 12 kinds of N-aryl-ccamido-benzyl group phosphinic acid and their electronic properties of molecules have been studied by using the quantum chemistry method at the level of AM1 with the 6-31G base sets. The relationships between the corrosion inhibitor efficiency and the result of the quantum chemistry calculation were discussed. It is found that the corrosion inhibition efficiencies of these inhibitors have a good linear relationship to the energy of Highest Occupied Molecular Orbital （HOMO）, energy of Lowest Unoccupied Molecular Orbital（LUMO）, energy gap between LUMO and HOMO, net charge of N atoms, and net charge sum of carbon atoms in benzene ring. The mechanism of corrosion inhibition was also discussed.
出处
《腐蚀与防护》
CAS
北大核心
2007年第8期392-395,共4页
Corrosion & Protection
基金
天津市自然基金(05YFJMTC12900)资助
关键词
缓蚀剂
构效关系
量子化学
有机膦酸
Corrosion inhibition
Structure-activity relationship
Quantum chemistry
Organic phosphinic acid
