苯腈类母体化合物缓蚀性能的量子化学计算  

QUANTUM CHEMISTRY CALCULATION ON INHIBITION BEHAVIOR OF PARENT COMPOUNDS OF BENZENE NITRILES

作　　者：谢学军[1] 龚洵洁[1] 彭珂如[1] 陈琼[2] 汤海珠[1] 秦技强[1] 

机构地区：[1]武汉水利电力大学化学与环境工程系,武汉430072 [2]武汉大学化学学院,武汉430072

出　　处：《腐蚀科学与防护技术》2001年第1期1-4,共4页Corrosion Science and Protection Technology

摘　　要：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.

关 键 词：碳钢 缓蚀 苯腈类母体化合物 量子化学计算 

分 类 号：TG174.42[金属学及工艺—金属表面处理]