摘要
通过PM3半经验量子化学计算 ,从微观的角度研究了甲基三苯基溴化、乙氧羰基 -甲基三苯基溴化、乙烯基三苯基溴化、(1,3-二氧戊环 - 2 -甲基 )三苯基溴化 4种含P有机缓蚀剂缓蚀性能和分子结构的关系 ,发现最高占位轨道能量EHOMO和苯环上的碳原子净电荷有良好相关性 .综合分析了轨道能级与电荷分布的情况 ,推测了可能的缓蚀机理为 :有机阳离子缓蚀剂首先在静电引力和范德华力的作用下吸附于金属表面 ,继而通过P原子的孤对电子与苯环中的π电子的共轭作用与金属发生化学吸附作用 ,提高缓蚀效率 .
Some quantum chemical parameters of Methyl triphenylphosphonium bromide?Carbethoxy methyl triphenylphosphonium bromide?Vinyl triphenylphosphonium bromide?(1,3-Dioxalan-2-yl methyl)triphenylphosphonium bromide were obtained by means of PM3 semi-empirical quantum chemical calculation method of MOPAC 6.0 programs package.It is found that the corrosion current have certain relation to the net charge on fragrant ring of molecular and the the energy of highest occupied molecular orbital(EHOMO ).The possible mechanism of inhibition was also been discussed in terms of the interaction between metal ions and inhibitors.
出处
《腐蚀科学与防护技术》
CAS
CSCD
北大核心
2002年第6期311-314,共4页
Corrosion Science and Protection Technology
