In silico studies of the magnetic octahedral B6− cluster—nitric oxide and [B6−–NO]−–O2 interactions

All-electron calculations based on density functional theory (DFT) for B6−, [B6–NO]−, and [B6–NO–O2]− were done in gas and aqueous phases, in order to validate their feasibility as nanovehicle for drug delivery. The quantum descriptors reveal that the octahedral B6− cluster shows semiconductor and magnetic behavior, low chemical reactivity, and zero polarity. On the other hand, bonding of the NO molecule with the B6− cluster produces a complex where the physic-chemical properties do not suffer drastic alterations, except that the polarity increases and a reduction of the work function takes place. These results suggest that the new [B6–NO]− cluster can be applied for some biological function. Furthermore, the interaction between [B6–NO]− and O2 generates a geometric transition from octahedron to pentagonal bipyramid, where the NO molecule remains bonded and the O2 molecule is activated in such superoxide cluster.