Abstract
The PBE0/6-31G** quantum chemical method is used to determine the symmetry and equilibrium structural parameters of the molecules of [1.1.1.1]pagodane (C20H20, D2h), two dienes (C20H20, D2h), two diradicals (C20H20, C2ν), and two dications (C20H202+, D2h and C2ν). The energy of a highly symmetric dication with a rectangular cycle is lower by 36 kcal/mole than that of a low symmetric dication with a trapezoidal cycle. The polarization interaction with liquid methylene chloride causes its decrease by 147 kcal/mole.
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