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 triphenyl phosphonium bromide、Carbethoxy methyl triphenylphosphonium bromide、Vinyl triph enylphosphonium bromide、(1，3-Dioxalan-2-yl methyl)triphenylphosphonium bromide were obtained by means of PM3 semi-empirical quantum chemical calculation metho d of MOPAC 6.0 programs package.It is found that the corrosion current have cert ain relation to the net charge on fragrant ring of molecular and the the energy of highest occupied molecular orbital(EHOMO ).The possible mechanism of inhibiti on was also been discussed in terms of the interaction between metal ions and in hibitors.
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