通过PM3半经验量子化学计算，从微观的角度研究了4种有机 磷缓蚀剂，三苯基膦、四苯基氯化、氯甲基-三苯基氯化、苄基三苯基氯化缓蚀性能 和分子结构的关系.结果表明：P原子的净电荷、电荷密度、亲电前线电荷密度与缓蚀性能 有良好的相关性，缓蚀剂既能通过π电子供出电子与Fe吸附，又能通过P原子接受Fe原子3d 轨道中的电子，其强弱主要由P原子上电荷密度高低决定.在双向作用下，缓蚀剂与Fe的吸附 作用增强，缓蚀性能提高.根据Fe和缓蚀剂阳离子的前线轨道作用进一步推测了缓蚀剂在HC l溶液中对Fe的缓蚀机理.
Some quantum chemical parameters of triphenylphosph ine,tetraphenylphosphonium chloride,chlormethyltriphenylphosphonium chloride and benzyltriphenylphosphonium were obtained by means of PM3 semi-empirical quantum chemical calculation method of MOPAC 6.0 programs package.It is found that the rates of these corrosion inhibitors have a certain relation to the electron dens ity of phosphorus atom of molecular and π electron on aromatic ring.The possibl e mechanism of inhibition was also been discussed building on the interaction be tween ion and inhibitors.
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