Predicted molecular structure of novel C48B12

We report results of full geometry optimization and harmonic vibrational frequencies of the minimum energy structure of C48B12, and two low-lying isomers at the B3LYP/6-31G* level of theory. The minimum energy structure of C48B12 proved to be the same as we have found in the case of C48N12 [J. Am. Chem. Soc. 124 (2002) 13990]. The two low-lying structures with D3d and S6 symmetry proved to be 15 and 26 kcal/mol energetically less stable, respectively. Mulliken charge analysis showed that the minimum energy structure of C48B12 could serve as an electron acceptor, in contrast to the donor character of C48N12.