Adsorption of juglone on pure and boron-doped C24 fullerene-like nano-cage: A density functional theory investigation

• Published in: Computational and theoretical chemistry 2023-04, Vol.1222, p.114077, Article 114077
• Main Authors: Zoua, Vincent de Paul, Fouegue, Aymard Didier Tamafo, Bouba, Marius Ousmanou, Ntieche, Rahman Abdoul, Abdoul, Wahabou
• Format: Article
• Language: English
• Subjects: Adsorption; C24; DFT; Fullerene like nano-cage; Juglone
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2023.114077

[Display omitted] •The adsorption of juglone on BC23 nano-cage is spontaneous in standard conditions.•QTAIM analysis reveals that BC23 and juglone, are linked through a dative B-O bond.•Adsorption of juglone leads to an increment in the electric conductivity of BC23.•Doping C24 fullerene with B-atom improved its adsorption capacity toward juglone. Density functional theory (DFT) methods were employed to investigate the ability of pure and boron-doped C24 fullerene-like nanocages to adsorb juglone (Jug) in gas phase, pentyl ethanoate and water. Different molecular states involving direct interactions between the cages and all O-atoms of Jug were considered in order to find the state with the lowest adsorption energy in standard conditions. The effect of four DFT functionals (M05-2X-D3, M06-2X-D3, B3LYP-D3 and WB97XD), combined with 6-311 + G(d,p) basis set to electronic properties and adsorption energy was studied. Quantum theory of atoms in molecule (QTAIM) complemented with the non-covalent interactions analysis revealed that Jug and BC23 mainly interact through a partially covalent BO bond. The change in the HOMO-LUMO energy difference of BC23 upon the adsorption (74.57 % for instance at the DFT/B3LYP-D3/6-311 + G(d,p) level) shows the good sensing behavior of this cluster. This study promotes a new material with improved properties to sense Jug.