采用ＡＭ１ 计算方法优化计算了呋喃及其衍生物的几何构型，并将其轨道能级、呋喃环上氧原子净电荷与缓蚀性能相拟合，发现有好的相关性。建立了Ａｌ 族界面模型，优化计算了这类缓蚀剂在Ａｌ 簇界面上的吸附方式，稳定化能等，对缓蚀机理进行了探讨。文中还预测了呋喃甲醇的缓蚀性能，经实验验证了所得规律的正确性。 The geometry of furan and its derivatives was optimized and calculated by AM1 method. The orbital energy level, the net charge of oxygen atom on furan ring and the corrosion inhibition performance were fitted and found to be good correlation. The Al interface model was established, and the adsorption mode, stabilization energy and so on of these corrosion inhibitors on the Al cluster interface were optimized. The corrosion inhibition mechanism was discussed. The article also predicts the corrosion inhibition performance of furanmethanol. The correctness of the obtained law has been verified by experiments.