Design of Carborane Molecular Architectures via Electronic Structure Computations

Figure 8

(a) Spin density ρ _s for the triplet state (|𝜌_𝑠| = ±0.001). (b) Broken-symmetry singlet biradical spin density (|𝜌_𝑠| = ±0.001). UB3LYP/6-31+G(d)//UB3LYP/6-31+G(d) computations. Different colours represent net 𝛼 and 𝛽 spin density.

(a)

(b)