Photochemical window mechanism for controlled atom release in carborane endohedral boxes: Theoretical evidence

On the basis of high-level quantum chemical calculations, closed-cage carboranes are shown to be prospective nanoscale mass selective conveyors via a photochemical switch. A mechanism is evidenced in which stable carborane boxes with lithium as endohedral atom, Li@CB11H12, can be photoinduced to sequentially evolve opening the cage, releasing the internal atom through a window in the box structure, and closing the cage toward either ionic or neutral channels where the charge or spin of the fragments may be controlled.