取代氧化吡啶气相质子化能的分子轨道法研究

THE MO STUDY FOR THE GAS PHASE PROTON AFFINITY OF SOME SUBSTITUTED PYRIDINE N-OXIDE

在LCAO-MO-AM1水平上计算了取代氧化吡啶的气相质子化能.发现质子化能大小与取代氧化吡啶中发生质子化的氧原子上净电荷分布有较好的线性关系.△H=1228.73kJmol^(-1),qo/e为-158.98,相关系数为0.995.

A semi-empirical LCAO-MO-AM 1 calculation is performed for some substituted pyridine N-oxide. It is shown that there is a linear relationship between proton affinity and the net charge of oxygen of pyridine Noxide.