Structures, energies, and vibrational frequencies have been calculated for two C 50 H 40 isomers with three dodecahedrane cages sharing two pentagons at the B3LYP/6-31G* level of theory. Thus, two C 50 H 40 isomers have the form of coplanar tridodecahedrane-cage molecules. The symmetry of one isomer is D 5d and that of another is C 2V . Heats of formation and vertical ionization energies for two C 50 H 40 isomers have been estimated in this study. Heats of formation as well as vibrational analysis indicate that two C 50 H 40 isomers enjoy sufficient stability to allow for its experimental preparation.
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.
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