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取“共轭”和“杂原子”模型,用HMO法计算了苯和甲苯硝基衍生物及其两电子(n=2)和四电子(n=4)还原产物亚硝基和苯基羟胺化合物的电子结构.发现硝基化合物的极谱还原电位(E_(1/2))实验值和计算所得电子结构参数——相应的最低空轨道能量系数和x电子总能量之间存在良好的线性关系.利用这些方程通过简单理论计算可预示该二系列化合物在各pH(0.5～9.2)下的未知或难以实测的E_(1/2)值.
Taking the “conjugate” and “heteroatom” models, the nitro derivatives of benzene and toluene as well as their nitroso and phenylhydroxylamine of two electron (n = 2) and four electron The experimental results of the polarographic reduction potential (E_ (1/2)) of the nitro compound and the calculated electronic structure parameters show that there is a good linearity between the corresponding lowest empty orbital energy coefficient and the total energy of x electrons These equations were used to predict the unknown or hard-to-measure E 1/2 values of these two series of compounds at each pH (0.5-9.2) using simple theoretical calculations.