Design of Carborane Molecular Architectures via Electronic Structure Computations
Figure 4
Adiabatic singlet-triplet energy gaps (in eV) for a series of 1,2-disubstituted icosahedral -carboranes and their dianions after double proton abstraction. Empty and full squares correspond, respectively, to adiabatic singlet-triplet energy gaps in neutral—1,2-(R)2-1,2-C2B10H10—and the corresponding dianionic carborane—1,2-()2-1,2-C2B10H10—after double proton abstraction. All computations carried out with the (U)B3LYP/6-31 method.
