DFT study of three C22H14 isomers of tripentaprismane

摘要

Structures, energies, and vibrational frequencies have been calculated for the three C22H14 isomers of tripentaprismane at the B3LYP/6-31G** level of theory. Thus, the three C22H14 isomers of tripentaprismane have the form of coplanar tripentaprismane-cage molecules. Symmetries of isomer 1, 2, and 3 are C-2 nu, C-s, and C-2 nu, respectively. Heats of formation of the three C22H14 isomers are estimated in the present work.