Metallacarboranes are a class of inorganic polyhedral clusters that contain a combination of carbon, boron, hydrogen and metal atoms.
They have interesting properties due to the rigidity of the cages, their relative rotary motion, their hydrophobicity and their chemical and thermal stability.
These special features make them ideal candidates to be used for different applications, such us anti-cancer agents, HIV-1protease inhibitors, pharmacophores design and radionuclide extraction coefficients.
This tutorial review by Pau Farràs and colleagues, deals with the study of metallacarboranes and their interactions with other molecules from a theoretical point of view. It is a guide for experimental chemists through computational calculations to design metallacarboranes according to their final and desired properties and applications and it is also featured in the cover of Chemical Society Reviews, issue 9.