Energy landscapes in diexo and exo/endo isomers derived from Li2B12H12

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 ] − .