QUANTUM CHEMISTRY CALCULATION ON INHIBITION BEHAVIOR OF PARENT COMPOUNDS OF BENZENE NITRILES
苯腈类母体化合物缓蚀性能的量子化学计算

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.