Structures, energies, and vibrational frequencies have been calculated for two C 30 H 20 isomers with a dodecahedrane cage and two pentaprismane cages at the B3LYP/6-31G* level of theory. Thus, two C 30 H 20 isomers have the form of coplanar tricage molecules. The symmetry of one C 30 H 20 isomer is of D 5d and that of another is of C 2V . The heat of formation for two C 30 H 20 isomers have been estimated. Heats of formation of two C 30 H 20 isomers as well as the vibrational analysis indicate that two C 30 H 20 isomers enjoy sufficient stability to allow for its experimental preparation.
Structures, energies, and vibrational frequencies have been calculated for the three C 22 H 14 isomers of tripentaprismane at the B3LYP/6-31G** level of theory. Thus, the three C 22 H 14 isomers of tripentaprismane have the form of coplanar tripentaprismane-cage molecules. Symmetries of isomer 1, 2, and 3 are C 2v , C s , and C 2v , respectively. Heats of formation of the three C 22 H 14 isomers are estimated in the present work.
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