Abstract
The structures of Group IV [1.1.1]propellanes are determined using ab initio all-electron and effective core potential methods. The bonding in these systems is examined using the theory of atoms in molecules and localized molecular orbital analysis. Singlet-triplet splittings are also calculated. Comparisons with the corresponding bicyclopentanes are made. The bonding interaction between the two bridgehead atoms decreases upon descending the group. Further, the similarities in the internuclear bridgehead region between the propellanes and bicyclopentanes increase upon descending the group.
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