Design of Carborane Molecular Architectures via Electronic Structure Computations
Figure 2
Optimized geometry of triplet states (total spin = 1): (a) 1,2-C2B10H12, (b) 1,2-(NH2)2-1,2-C2B10H10, (c) [1,2-C2B10H10]2ā, and (d) 1,2-(NHā)2-1,2-C2B10H10. Computations are carried out with the UB3LYP/6-31 model. All geometries correspond to energy minima.
