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用Huckel分子轨道法(HMO)计算研究了苯和甲苯的硝基衍生物及其两电子(n=2)和四电子(n=4)的还原产物亚硝基化合物和苯基羟胺化合物。发现在各pH下苯和甲苯硝基衍生物的极谱还原电位(E_(1/2)),均与n=2反应前后分子的最低空轨道能量系数和(m_LUMO~(1)+m_LUMO~(2))以及与n=4反应前后分子的能量差之间,存在良好的线性关系。运用这些规律有助于阐明芳香族多硝基化合物的极谱还原过程。本文据此预示了一些化合物的未知E_(1/2)。
Nitro derivatives of benzene and toluene as well as their reduction products of two electron (n = 2) and four electron (n = 4) nitroso compounds and phenylhydroxylamine compounds were calculated by Huckel molecular orbital method (HMO). The results showed that the polarographic reduction potentials (E_ (1/2)) of the nitro derivatives of benzene and toluene at each pH were the same as those of the lowest empty orbitals (m_LUMO ~ (1) + m_LUMO ~ (2)) and the energy difference between the molecules before and after reaction with n = 4, there is a good linear relationship. The use of these rules helps clarify the polarographic reduction of aromatic polynitro compounds. This article predicts the unknown E_ (1/2) of some compounds.