通过量子化学计算中的密度泛函理论,在B3LYP/6-31G*水平上,计算了苯骈三氮唑(BTA)及其羧基烷基酯衍生物中N、O杂原子的电荷分布、对最高轨道的贡献以及Fukui指数,指出了在中性及酸性条件下此类缓蚀剂的反应活性位点;发现了缓蚀效率与分配系数lgP及极化率有着良好的线性关系,推测BTA及其羧基烷基酯衍生物主要是通过与金属铜表面吸附作用来影响缓蚀率的.
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