Rearrangements in icosahedral boranes and carboranes revisited.
The structure, stability, and intermolecular rearrangements between ortho-, meta-, and para-C2B10H12 and 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.
Brown
Christopher A
CA
Department of Chemistry and Biochemistry, Auburn University, 179 Chemistry Building, Auburn, AL, 36849, USA. brown05@auburn.edu.
McKee
Michael L
ML
Department of Chemistry and Biochemistry, Auburn University, 179 Chemistry Building, Auburn, AL, 36849, USA.
D001880:Boranes / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry*; D004583:Electrons; D019277:Entropy; D008958:Models, Molecular; D008968:Molecular Conformation; D013696:Temperature
D001880:Boranes; D002244:Carbon