通过量子化学计算，从微观角度研究了苯甲腈、苯乙腈、苯丙烯腈、异丙基苯乙腈等4种苯腈类母体化合物在HCl溶液中对碳钢的缓蚀机理和缓蚀性能与分子结构的关系；并对2-苯基丁腈的缓蚀性能进行了理论预测，用失重法进行了验证.结果表明，利用苯腈类母体化合物的缓蚀性能与分子结构关系，从理论上预测同类型其它化合物的缓蚀性能是可行的.
Inhibition mechanism of 4 parent compounds of benzene nitriles to carbon steel in chlorhydric acid and the relation between inhibition efficiency and molecular structure of inhibitors are studied by quantum chemistry calculation. The experinental results of mass-loss fairy well verifiy the quantum chemistry prediction of the inhibition properties of 2 - benzo butyl nitrile. The results also indicate that it is helpful to predict the inhibition efficiency by the relation between inhibition efficiency and molecular structure of inhibitors.
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