journal article
LitStream Collection
Brown, Christopher A.; McKee, Michael L.
2023 Journal of Molecular Modeling
doi: 10.1007/s00894-005-0039-1pmid: 16261296
The structure, stability, and intermolecular rearrangements between ortho-, meta-, and para-C2B10H12, and B12H2−12 were investigated using the hybrid density functional B3LYP/6-31G(d) for vibrational frequencies, as well as B3LYP/6-311+G(2d,p) for single-point electronic energies. The general trends in free energies of rearrangement between ortho-C2B10H12 to meta-C2B10H12 and meta-C2B10H12 to para-C2B10H12 presented here are consistent with experimental reaction temperatures. In addition, the majority of the rearrangements can be viewed in terms of concerted diamond–square–diamond steps and triangular-face-rotations.FigureRearrangement pathways for C2B10H12. Values indicate free energies in kJ mol−1 at 800 K. Bold lines (dashed and solid) indicate the lowest free energy pathway from ortho-C2B10H12 to meta-C2B10H12 (bold and dashed) and from meta-C2B10H12 to para-C2B10H12 (bold and solid)[graphic not available: see fulltext]