Metallacarboranes and their interactions: theoretical insights and their applicability

Chem. Soc. Rev. 2012, 41, 3445-3463

This tutorial review will deal with the study of metallacarboranes and their interactions with other
molecules from a theoretical point of view. This contribution is devoted to guide experimental
chemists through calculations that some years ago were reserved to theoretical specialists.
The widespread availability of fast computers enables nowadays studies of complex compounds
(e.g. metallacarboranes) from different perspectives including simulation of NMR, infrared or
Raman spectra and calculation of other properties such as atomic charges or inter-/intramolecular
interactions. The insights gained on the basis of theoretical calculations are crucial for either
finding novel or improving existing applications of metallacarboranes. For example, in the case of
enzyme inhibitors, the interactions of the metallacarboranes with the surrounding protein and
how the interaction affects the efficiency are difficult problems to study experimentally. The use
of theoretical tools can provide a detailed understanding of the physico-chemical basis of the
interactions and thus offers a chance to control the overall process.