DFT study on two C24H20 isomers with pagodane-like structure

Structures, energies, and vibrational frequencies have been calculated for the two C24H20 isomers with pagodane-like or isopagodane-like structures at the B3LYP/6-31G** level of theory. Thus the two C24H20 isomers have the form of tri-cage molecules. Symmetries of isomer 1 and 2 are D2h and D2d, respectively. Heats of formation for the two C24H20 isomers have been estimated in this paper. Heats of formation as well as the vibrational analysis indicate that the two C24H20 isomers enjoy sufficient thermodynamic stability to allow for its experimental preparation.