CAJ | 학술논문

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.
통과양자화학계산，종미관각도연구료분갑정、분을정、분병희정、이병기분을정등4충분정류모체화합물재HCl용액중대탄강적완식궤리화완식성능여분자결구적관계；병대2-분기정정적완식성능진행료이론예측，용실중법진행료험증.결과표명，이용분정류모체화합물적완식성능여분자결구관계，종이론상예측동류형기타화합물적완식성능시가행적.
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.