Author/Authors :
Oliva، نويسنده , , Josep M. and Fernلndez-Barbero، نويسنده , , Antonio and Serrano-Andrés، نويسنده , , Luis and Canle-L.، نويسنده , , Moisés and Santaballa، نويسنده , , J. Arturo and Fernلndez، نويسنده , , M. Isabel، نويسنده ,
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 Li2B12H12 and the exo/endo isomer Li@{LiB12H12}. 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 [LiB12H12]−.
