The properties and possible transformation path for C12B24N24

The structure and frequencies of C₁₂B₂₄N₂₄ have been calculated by means of an ab initio method. By comparing the average bond energies with C₆₀, the calculated results predict that the cage C₁₂B₂₄N₂₄ is a stable molecule. The calculated results indicate that the cage molecule C₁₂B₂₄N₂₄ has a relative large HOMO–LUMO energy gap and a low rigidity. The structures and stability of six possible isomers of C₂B₄N₄ are used to suggest a possible transformation path from the pentagon CB₂N₂ to the C₁₂B₂₄N₂₄ materials. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 363–368, 2001