International Journal of New Chemistry
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Aflatoxin M1 Interaction with B12N12 Nanocage: DFT Studies

Document Type : Research Paper

Authors

Fatemeh Ashtari Mahini 1
Pedram Niknam Rad 2

1 Department of organic chemistry, Faculty of pharmaceutical chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran

2 Department of Chemistry, Faculty of Science Hamedan Branch, Islamic Azad University, Hamedan, Iran

https://doi.org/10.22034/ijnc.2023.713326
Abstract
The study focused on exploring the potential of pristine boron nitride nanocluster (B12N12) as an effective adsorbent and sensing material for the removal and detection of Aflatoxin M1 (AFM). Through density functional theory simulations, the research revealed promising findings indicating that the interaction between AFM and B12N12 is not only experimentally feasible but also exothermic and spontaneous. Additionally, the influence of solvent, particularly water, was investigated, with results demonstrating that the presence of water does not significantly impact these interactions. Furthermore, the impact of temperature on the thermodynamic parameters was considered, with results indicating that the adsorption process is more favorable at lower temperatures. The study also utilized frontier molecular orbital calculations, which revealed a substantial change in the bandgap of B12N12 during the adsorption process of AFM. Specifically, the bandgap was found to increase by 66.727%, from 6.716 (eV) to 11.197 (eV), indicating significant alterations in the electronic properties of B12N12 upon interaction with AFM. Moreover, the investigation included Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) studies, which provided insights into the nature of these interactions, indicating a physisorption nature. Overall, the theoretical findings strongly suggest that B12N12 has the potential to serve as an excellent adsorbent and sensor for the removal and detection of AFM. This research contributes valuable knowledge to the field of nanomaterials and offers a promising direction for the development of effective strategies for addressing the challenges associated with AFM removal and detection.

Keywords

Nimorazole
Density functional theory
Adsorption
Sensor
Removal
Subjects

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International Journal of New Chemistry
Volume 10, Issue 4
Autumn 2023
Pages 299-316

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