异喹啉及羟基、羧基衍生物缓蚀作用的量子化学研究

用电化学方法实测了异喹啉及羟基、羧基两类取代衍 生物的缓蚀效率,并用HMO、CNDO方法进行量子化学计算.计算表明:随着N原子负的净电荷的 减小,缓蚀效率提高;随着异喹啉等分子的吡啶环负净电荷的增大,缓蚀效率增高.这些缓蚀 剂随着N原子自由价的增大,缓蚀效率降低;而随着吡啶环自由价之和的增加,缓蚀效率提高. 在HCl溶液中提出了这些缓蚀剂可能以平卧方式吸附于金属表面的吸附模型.

QUANTUM CHEMISTRY OF CORROSION INHIBITION OF ISOQUINOLINE AND ITS HYDROXY AND CARBOXYLIC DERIVATES

The corrosion inhibition of isoquinoline and its hydroxy and carboxylic derivates were determined by electrochemical methods,and quantum chemistry calculation were gained through HMO and CNDO.Calculation showed that corrosion inhibition increased with the decrease of negative net charge of N atom; Efficiency of inhibition increased with the increase of negative net charge of pyridine ring in isoquinoline molucular.Inhibition efficiency of these inhibitors decrease with the increase of free valence of N atom; Otherwise inhibition efficiency increase with the increase of summation of free valence in pyridine ring .In HCl solution,an absorption model is suggested that those inhibitors would be adsorbed on metal surface in horizon flat-ended.