Theoretical study of two C30H20 isomers with a dodecahedrane cage and two pentaprismane cages sharing two pentagons

Structures, energies, and vibrational frequencies have been calculated for two C30H20 isomers with a dodecahedrane cage and two pentaprismane cages at the B3LYP/6-31G* level of theory. Thus, two C30H20 isomers have the form of coplanar tri-cage molecules. The symmetry of one C30H20 isomer is of D-5d and that of another is of C-2V. The heat of formation for two C30H20 isomers have been estimated. Heats of formation of two C30H20 isomers as well as the vibrational analysis indicate that two C30H20 isomers enjoy sufficient stability to allow for its experimental preparation. (c) 2004 Wiley Periodicals, Inc.