交互複素環式化合物の量子化学的計算 : 交互複素環式化合物に対するDewarの非結合性分子軌道法の適合性

Abstract

As it is well known that NBMO's of the odd alternant hydrocarbons show a special feature, the localization energies (Lr) of these compounds can be calculated by means of a simple NBMO. The Lr's of alternant heterocyclic compounds by NBMO are compared with these by LCAO・MO. The good correlation between these two energies is observed except at the neighboring positions of a hetero atom.