Energy landscapes in diexo and exo/endo isomers derived from Li 2B 12H 12

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 2B 12H 12 and the exo/endo isomer Li@{LiB 12H 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 12H 12] −.