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Probing the adsorption behavior of oxazole and isoxazole heterocyclic compounds onto B12N12 nanocluster surface in gas and aqueous mediums through DFT calculations
The adsorption of oxazole and isoxazole molecules over the pristine B12N12 nanocluster is investigated in terms of its geometric, the adsorption energies and the electronic properties using density functional theory calculations. The results indicate that the pristine cluster effectively chemisorbs with the oxazole and isoxazole molecules through their nitrogen atoms; whereas the interaction through the oxygen atoms is not considerable. The HOMO-LUMO gap of the cluster decrease by the adsorption of heterocycle rings. The role of solvent in improving the adsorption properties over the B12N12 surface is also considered. The obtained adsorption energies in aqueous medium are more negative than gas phase implied to the stability of the B12N12/ heterocycles complexes in the aqueous medium. Indeed, the interactions of some oxazole and isoxazole derivatives with this cluster are also investigated. The current study provides the knowledge about the performance of the B12N12 cluster in adsorbing oxazole and isoxazole moleculest.
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Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem