QUANTUM CHEMISTRY OF CORROSION INHIBITION OF ISOQUINOLINE AND ITS HYDROXY AND CARBOXYLIC DERIVATES
异喹啉及羟基、羧基衍生物缓蚀作用的量子化学研究

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.