6533b7d9fe1ef96bd126d634

RESEARCH PRODUCT

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

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description

Abstract 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@CB 11 H 12 , 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.