摘要
用电化学方法测试了α、β、γ 吡啶甲酸和邻、间、对 氨基苯甲酸对 2 0 # 钢在HCl溶液中的缓蚀效率 .用从头算法RHF/6 - 31G优化了这些分子的几何构型 ,得到它们的前线轨道能级、原子净电荷等量子化学参数 .发现氨基苯甲酸类化合物对Fe的缓蚀效率与氨基N原子和羧基上羰基氧原子的净电荷相关 ;
The corrosion inhibiting efficiencies of o ,m ,para aminobenzoic acids and α ,β ,γ picolinic acids on Fe electrode in HCl solution were determined with electrochemical method.The geometries of the compounds were optimized by using ab initio(RHF/6 31G) calculation,respectively.The orbital energies and the charge densities of the molecules were obtaind.It is found that the inhibition efficiencies of o ,m ,p aminobenzoic acid on the Fe surface are related to the charge densities of N atom and O(C=O) and the inhibition efficiencies of α ,β ,γ picolinic acids are related to the E HOMO and the charge densities O atom(C=O).
出处
《腐蚀科学与防护技术》
CAS
CSCD
北大核心
2003年第4期228-230,共3页
Corrosion Science and Protection Technology
基金
国家自然科学基金 (5 93 3 10 3 0 )
国家腐蚀与防护重点实验室资助课题
关键词
氨基苯甲酸
吡啶甲酸
缓蚀性能
从头算法
缓蚀效率
picolinic acid
amino benzoic
ab initio calculation
corrosion inhibition efficiency
