Rotamer Configuration in Metallabis(dicarbollide)

The Role of C-H···H-B Interactions in Establishing Rotamer Configurations in Metallabis(dicarbollide) Systems

The rotamer controversy between the solid state cisoid and the gas phase calculated transoid in [3,3′-Co-(1,2-C₂B₉H₁₁)₂]^– has led to conclude that the anionic environment is crucial to determine the rotamer conformation and crystal packing in metallacarboranes. QTAIM has been applied to study intermolecular H ··· H short contacts that define the preferred rotamer. Its relation to the electron configuration of the transition metal is also studied.

Electrostatic potential mapping in cobalta-bis-dicarballide anion