Back to Search
Start Over
Merging boron solid state and molecular chemistry: Energy landscapes in the exo/endo closo-borane complex Sc[B24H24]+
- Source :
-
Chemical Physics Letters . Apr2012, Vol. 533, p50-55. 6p. - Publication Year :
- 2012
-
Abstract
- Abstract: The crystal structure of ScB12 suggests the possible existence of the closo B24H24 2− borane and derived exo and endohedral complexes. The extraction of the B24 ‘perfect’ truncated octahedron from the ScB12 crystal structure and the minimization of the energy by means of quantum-chemical computations leads to a snub cube structure. The two found stable exohedral structures are energetically more favorable than the endohedral complex by only ∼1 and ∼9kcal/mol. The optimized geometry of the B24H24 2− molecular structure can be derived from the crystal fragment through a shrinkage plus pseudo-rotation of the B24 cage. Analogous solid structures embedding truncated octahedra are also compared with the title structure. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 533
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 74113313
- Full Text :
- https://doi.org/10.1016/j.cplett.2012.02.072