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

• Published in: Structural chemistry 2017-12, Vol.28 (6), p.1757-1764
• Main Authors: Chigo-Anota, E., Salazar Villanueva, M., Valdez, S., Castro, M.
• Format: Article
• Language: English
• Subjects: Chemical bonds; Chemical properties; Chemistry; Chemistry and Materials Science; Clusters; Computer Applications in Chemistry; Density functional theory; Drug delivery systems; Magnetic properties; Nitric oxide; Original Research; Physical Chemistry; Polarity; Theoretical and Computational Chemistry
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-017-0953-8

All-electron calculations based on density functional theory (DFT) for B 6 − , [B 6 –NO] − , and [B 6 –NO–O 2 ] − 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 B 6 − cluster shows semiconductor and magnetic behavior, low chemical reactivity, and zero polarity. On the other hand, bonding of the NO molecule with the B 6 − 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 [B 6 –NO] − cluster can be applied for some biological function. Furthermore, the interaction between [B 6 –NO] − and O 2 generates a geometric transition from octahedron to pentagonal bipyramid, where the NO molecule remains bonded and the O 2 molecule is activated in such superoxide cluster.