Abstract
Ab initio SCF MO calculations using STO-3G basis set were performed on 1,4-diazabicyclo[2.2.2]octane and its model molecules.The canonical MOs obtained for the molecules were then transformed into the localized MOs. With the use of the localized MOśthus obtained, the variation in the lone-pair orbital (LPO) energies (LPOE's) of the molecules were pursued in the light of the through-bond interaction The through-bond interaction were analyzed systematically. As a result of this analysis, it was found that the two interactions are mainly responsible for the splitting of the two LPOE'S. the first one is the interaction between the LPOs and the central C-C bond in the same path, and the second one is the interaction between two neighbouring N-C bonds in different paths. Theoretical grounds for these interactions are discused by using the usual perturbation method.
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