DFT study on two C16H12 isomers of bipentaprismane

Structures, energies, and vibrational frequencies have been calculated for two C16H12 isomers of bipentaprismane at the B3LYP/6-31G** level of theory. Thus, two C16H12 isomers of bipentaprismane have the form of coplanar bi-pentaprismane-cage molecules. The symmetry of one isomer is D2h and that of another is D2d. Heats of formation for two C16H12 isomers of bipentaprismane have been estimated in this paper. Heats of formation as well as the vibrational analysis indicate that two C16H12 isomers of bipentaprismane enjoy sufficient stability to allow for its experimental preparation. The reason of the different stability of the two C16H12 isomers has been discussed here.