Feasibility study of nicotine identification and adsorption by B12N12 nanostructure using computational methods

Title : Feasibility study of nicotine identification and adsorption by B12N12 nanostructure using computational methods

Abstract:

The first-principle calculations employing density functional theory (DFT) at the M062X/6-311++G** level were utilized to the examine the adsorption tendencies of nicotine molecules on the other surface of pristine B₁₂N₁₂   nano-cages. To understand the binding characteristics between the B₁₂N₁₂ complex as adsorbent and nicotine, the structural and electronic parameters, including Natural Bond Orbital (NBO) and Atoms in Molecules (AIM) properties were analyzed. The results indicate that nicotine tends to adsorb preferentially via its nitrogen atom, situated on 6-membered BN ring onto the Lewis acid sites of B atoms within the nano-cages. Based on the calculated density of states, the interaction between nicotine and the external wall of B₁₂N₁₂ results in significant variations in their conductivities, thereby suggesting its potential suitability as a nicotine sensor. Presence of polar solvent enhances the adsorption of nicotine onto the nano-cage. Furthermore, AIM-based analyses suggested an electrostatic nature for N-B interaction within the Nicotine…B₁₂N₁₂ complex. According to the calculated results, the B₁₂N₁₂ nano-cage shows promise as an effective absorbent and sensor for detecting nicotine in environmental systems.

Biography:

Mr. Sepehr Barzegar studied Physical Chemistry at the Urmia University, Iran and graduated as MS. in 2024. He then joined the research group of Prof. Bahrami at the Department of Chemistry of Urmia University, Iran. He received his MS degree in 2024 at the same University. He has published One research article in Journal of Computational Chemistry.)