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RESEARCH PRODUCT
What Is the Limit of Atom Encapsulation for Icosahedral Carboranes?
Luis Serrano-andrésLuis Serrano-andrésLuis Serrano-andrésJosep M. OlivaDouglas J. KleinDouglas J. KleinDouglas J. KleinVanesa Manerosubject
CrystallographyGlobal energyCarbon atomchemistryIcosahedral symmetryAtomTriangular facePhysics::Atomic and Molecular Clusterschemistry.chemical_elementElectronic structurePhysical and Theoretical ChemistryCarbonComputer Science Applicationsdescription
The stability of endohedral carboranes X@{1,n-C2B10H12} (X = Li(+), Be(2+); n = 2, 7, 12) and X@{CB11H12(-)} (X = Li(+), Be(2+)) is studied using electronic structure calculations with the B3LYP/6-311+G(d,p) model. Our calculations suggest that all endohedral compounds are local energy minima; for the exohedral complexes X···cage, the global energy minimum always corresponds to the X atom above a triangular face of the icosahedron. In the latter the X atom is furthest apart from the carbon atoms of the cage. As opposite to exohedral {Be(2+)···cage} complexes, no global energy minima were found for exohedral complexes {Li(+)···cage} whereby a carbon atom is present in the triangular face of the icosahedron below the Li(+) cation.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-12-04 | Journal of chemical theory and computation |