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为研究金属缓蚀剂与金属的作用机制，设计新型有效缓蚀剂，用量子化学半经验计算方法（ＣＮＤＯ／２）对几种二醇、氨基醇和二胺及其与金属离子形成的配合物进行了计算。计算的结果与有关实验事实进行了比较，指出上述分子是通过向金属提供电荷而与被缓蚀金属形成配合物，使缓蚀剂分子吸附在金属表面形成吸附膜而发挥缓蚀作用的；若缓蚀剂分子亲核中心与金属结合力强，形成配合物的平面性好，才能形成良好的吸附膜，而使其具有良好的缓蚀效率。
In order to study the mechanism of metal corrosion inhibitor and metal, a new type of effective corrosion inhibitor was designed. Several diols, amino alcohols and diamines and their complexes with metal ions were formed by semi-empirical quantum chemical method (CNDO / 2) Calculated. The calculated results are compared with the relevant experimental facts. It is pointed out that the above molecules exert a corrosion inhibition effect by forming a complex with the metal to be inhibited by providing a charge to the metal, so that the corrosion inhibitor molecules adsorb on the metal surface to form an adsorption film. Corrosion inhibitor molecules nucleophilic center and strong metal binding to form a good planarity, in order to form a good adsorption film, leaving it with good corrosion inhibition efficiency.