Theoretical study of two C50H40 isomers with three dodecahedrane cages sharing two pentagons

摘要

Structures, energies, and vibrational frequencies have been calculated for two C50H40 isomers with three dodecahedrane cages sharing two pentagons at the B3LYP/6-31G* level of theory. Thus, two C50H40 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 C50H40 isomers have been estimated in this study. Heats of formation as well as vibrational analysis indicate that two C50H40 isomers enjoy sufficient stability to allow for its experimental preparation. (c) 2005 Wiley Periodicals, Inc.