Design of Carborane Molecular Architectures via Electronic Structure Computations

Figure 6

Dimeric carborane systems combining neutral 𝑝-carborane and CB₁₁H⁻₁₂ or B₁₂H₁₂²⁻ units, connected through C–C and C–B bonds, respectively. Dipole moments (in Debye) are computed at the B3LYP/6-31G^∗ level of theory. (a) {Li@CB₁₁H₁₁}-{𝑝-C₂B₁₀H₁₁}, (b) {CB₁₁H₁₁}-{Li@𝑝-C₂B₁₀H₁₁}, (c) {Be@B₁₂H₁₁}-{𝑝-C₂B₁₀H₁₁}, and (d) {B₁₂H₁₁}-{Be@𝑝-C₂B₁₀H₁₁}. The arrows representing dipole moments are not to scale for (c) and (d) since for the latter endohedral complex the dipole moment is ≈ 70 times larger as compared to the complex from (c)!

(a)

(b)

(c)

(d)