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The localized molecular orbitals (LMOs) of certain quasi-aromatic organic and inor-ganic molecules with six-membered rings have been calculated by virtue of the ab initio methodusing STO-3G and 4-31G basis sets as well as the CNDO/2 method. It is shown that there existsextensively-delocalized p-pπ bonding in these quasi-aromatic systems. The localized pictures ofthe π-type LMOs for the heterocyclic and homocyclic systems from the σ-π localization schemeare discussed. The Generator Orbital approach is utilized to account for the bonding patterns.
The localized molecular orbitals (LMOs) of certain quasi-aromatic organic and in-ganic molecules with six-membered rings have been calculated by virtue of the ab initio method using STO-3G and 4-31G basis sets as well as the CNDO / 2 method The localized pictures of the π-type LMOs for the heterocyclic and homocyclic systems from the σ-π localization scheme discussed. The Generator Orbital approach is utilized to account for the bonding patterns.