Design of Carborane Molecular Architectures via Electronic Structure Computations

Figure 5

Photochemical evolution of the endohedral Li@CB₁₁H₁₂ carborane complex upon absorption of radiation leading to a selective release of the inner atom. The scheme is based on quantum chemical CASPT2//DFT/B3LYP and CASPT2//CASSCF calculations, the latter with an active space of two electrons in two orbitals; larger active spaces lead practically to same results [10]. ISC: intersystem crossing.