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RESEARCH PRODUCT
Energy landscapes in diexo and exo/endo isomers derived from Li2B12H12
Moisés Canle-l.Antonio Fernandez-barberoJ. Arturo SantaballaLuis Serrano-andrésJosep M. OlivaM. Isabel Fernándezsubject
chemistry.chemical_compoundComputational chemistryChemistryGeneral Physics and AstronomyElectronic structurePhysical and Theoretical ChemistryBoranedescription
Abstract In the pursuit of detecting the first endohedral polyhedral borane complex, we report a quantum-chemical computational study of energy landscapes for diexo isomers derived from Li 2 B 12 H 12 and the exo/endo isomer Li@{LiB 12 H 12 }. Geometries, electronic structure and energy barriers are computed for the interconversion between diexo isomers and the exo / endo isomer, the latter leading to a thermal injection / ejection mechanism of Li + from outside / inside the complex [LiB 12 H 12 ] − .
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-09-01 | Chemical Physics Letters |