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

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Abstract

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.

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Acknowledgments

This work was partially supported by projects: VIEP-BUAP (CHAE-ING17-G) and Cuerpo Académico Ingeniería en Materiales (BUAP-CA-177). We thank the support given by the National Laboratory Supercomputing Southeast housed in the BUAP. M. Castro acknowledges financial support provided by DGAPA-UNAM, Project PAPIIT IN-212315, and from Facultad de Química, UNAM, under the PAIP-FQ program.

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Authors and Affiliations

  1. Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel Código Postal, 72570, Puebla, Mexico

    E. Chigo-Anota

  2. Facultad de Ingeniería, Benemérita Universidad Autónoma de Puebla, Apdo. Postal J-39, 72570, Puebla, Pue., Mexico

    M. Salazar Villanueva

  3. Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Av. Universidad s/n, Col. Chamilpa, C.P. 062210, Cuernavaca, Morelos, Mexico

    S. Valdez

  4. Universidad Nacional Autónoma de México-Departamento de Física y Química Teórica, DEPg-Facultad de Química, Cd. de México D.F, C.P 04510, Mexico City, Mexico

    M. Castro

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  1. E. Chigo-Anota
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  2. M. Salazar Villanueva
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  3. S. Valdez
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  4. M. Castro
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Correspondence to E. Chigo-Anota or M. Castro.

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Chigo-Anota, E., Salazar Villanueva, M., Valdez, S. et al. In silico studies of the magnetic octahedral B6 − cluster—nitric oxide and [B6 −–NO]−–O2 interactions. Struct Chem 28, 1757–1764 (2017). https://doi.org/10.1007/s11224-017-0953-8

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