The PBE0/6-31G**quantum chemical method is used to determine the symmetry and equilibrium structural parameters of the molecules of [184.108.40.206]pagodane (C20H20, D 2h ), two dienes (C20H20, D 2h ), two diradicals (C 20H20, C 2ν ), and two dications (C 20H 20 2+, D 2h and C 2ν ). 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.
Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry