Quantum-chemical investigation on some C28H20 and C36H24 isomers composed of hexaprismane cages

Quantum-chemical calculations on some linear or non-linear C28H20 and C36H24 isomers composed of hexaprismane cages which are parallel or perpendicular to each other have been performed using density functional theory (DFT) method. The electronic structures, thermal energies, and vertical ionization potential as well as vertical electron affinity of various isomers have been obtained at the B3LYP/6-31G(d,p) level. And some meaningful conclusions have been speculated. Meanwhile, the present paper has also computed the enthalpies of formation for different isomers so as to evaluate their stability from a thermodynamic point of view. It has been concluded that the linear isomer in which the hexaprismane cages are perpendicular is more stable and has smaller enthalpy of formation.