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Title: B-36 bowl-like structure as nanocarrier for sulfonamides: a theoretical study
Author: Kamalinahad, Saeedeh
Soltanabadi, Azim
Gamallo Belmonte, Pablo
Keywords: Teoria del funcional de densitat
Density functionals
Issue Date: 9-Nov-2020
Publisher: Springer Verlag
Abstract: Density functional theory method used to investigate the interaction of the simplest sulfonamide with the B36 nanocluster. The obtained results indicate that although sulfonamide weakly interacts with convex and concave sides of the nanocluster, the B atom at the edge of B36 nanocluster is favorable position for adsorbing. The interactions have been also studied in terms of natural bond order charges analysis. The electronic properties of the nanocluster are significantly altered once the sulfonamide molecule is adsorbed. Thus, the energy gap between HOMO and LUMO orbitals is reduced which could be applied as a chemical signal. Moreover, the relative high dipole moments obtained for B36/sulfonamide configurations suggest that these structures could be solubilized or dispersed in polar mediums like water. According to the results obtained, the B36 nanostructure could be a potential carrier for delivering sulfonamides in nanomedicine applications.
Note: Versió postprint del document publicat a:
It is part of: Monatshefte für Chemie, 2020, vol. 151, num. 12, p. 1785-1796
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ISSN: 0026-9247
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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