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\begin{document}

\title{Ability of B\textsubscript{12}N\textsubscript{12} fuller\selectlanguage{ngerman}ènes like
nano-cage for sensing and improving the antioxidant activity of juglone
and its derivative: DFT investigation\selectlanguage{english}}



\author[1]{Vincent de Paul Zoua}%
\author[2]{Aymard Fouegue}%
\author[3]{Désiré Mama}%
\author[4]{Julius Ghogomu}%
\author[5]{Rahman Abdoul Ntieche}%
\affil[1]{University of Maroua}%
\affil[2]{Higher Teacher Training College Bertoua, University of Ngaoundere}%
\affil[3]{Faculty of Science, University of Douala}%
\affil[4]{Faculty of Science, University of Dschang}%
\affil[5]{The University of Ngaoundéré}%


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  \date{June 18, 2024}


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\begin{abstract}
Density functional theory (DFT) calculations were adopted in this work
to investigate the ability of the B12N12 fullerene like nano-cage for
sensing juglone (Jug) and one of its derivative (Jug-OH) using DFT based
methods in gas phase, pentyl ethanoate (PE) and water. Results showed
that B12N12 is able to adsorbed Jug preferentially by binding to one of
the O-atom of its carbonyl groups. Based on NBO analysis, a charge
transfer from the oxygen atoms of Jug and Jug-OH to the anti-bonding
orbital of B was revealed. QTAIM analysis showed that the B12N12-Jug and
B12N12-Jug-OH complexes are stabilized by a partially covalent B-O bond
in addition to attractive non covalent interactions. The ability of Jug,
Jug-OH as well as their complexes A and A-OH to scavenge radicals has
been investigated via the usual hydrogen atom transfer (HAT) mechanism
in the three media of study previously stated. Theoretical results
revealed that in PE and water, the complexes are better antioxidant than
Jug and Jug-OH. These results provide fundamental knowledge for the
development of new antioxidant delivery careers.%
\end{abstract}%



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\textbf{Hosted file}

\verb`IJQC.docx`  available at \url{https://authorea.com/users/424075/articles/529239-ability-of-b12n12-fuller%C3%A8nes-like-nano-cage-for-sensing-and-improving-the-antioxidant-activity-of-juglone-and-its-derivative-dft-investigation}

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