Design of Carborane Molecular Architectures via Electronic Structure Computations
Figure 3
Spin densities (isovalue = ±0.01) for the triplet states (total spin = 1) of carborane clusters from Figure 2. (a) 1,2-C2B10H12, (b) 1,2-(NH2)2-1,2-C2B10H10, (c) [1,2-C2B10H10, and (d) 1,2-(N)2-1,2-C2B10H10. Computations are carried out with the UB3LYP/6-31 model.
