Adsorption properties of B12N12, AlB11N12, and GaB11N12 nanostructure in gas and solvent phase for phenytoin detecting: A DFT study

Abstract

• Interaction of phenytoin drug with B 12 N 12 , AlB 11 N 12 , and GaB 11 N 12 nanoclusters was investigated using DFT and TD-DFT calculations. • Adsorption of phenytoin on B 12 N 12 and GaB 11 N 12 changes the energy gap. • The recovery time of B 12 N 12 nanocluster being approximately equal to 0.03 s. • B 12 N 12 nanocluster can be a promising sensor for phenytoin drug. The adsorption properties of phenytoin (PHT) on B 12 N 12 , AlB 11 N 12 , and GaB 11 N 12 nanoclusters were theoretically investigated to find a suitable sensor. All calculations were performed using the B3LYP-D density functional theory in the gas and solution phases. The absorption energy was -22.45, -55.67, and -53.33 kcal mol -1 for B 12 N 12 , AlB 11 N 12 , and GaB 11 N 12 in their most stable configurations, respectively. After PHT adsorption on nanoclusters, their electrical conductivity changes occurred -28.19%, 7.73%, and 27.19 % for the B 12 N 12 , AlB 11 N 12 , and GaB 11 N 12 , respectively. Thus, it is clear that the B 12 N 12 and GaB 11 N 12 nanoclusters indicated a considerable change in electrical conductivity. On the other hand, the recovery time calculation based on transition theory confirmed that only the pristine B 12 N 12 showed a short recovery time of 0.03 s, demonstrating that PHT adsorption on that is reversible and more favorable. The solution phase calculations showed that interacted complexes are stable in water and more sensitive and reactive toward the PHT molecule in the water phase. The UV-vis spectroscopy result revealed that the PHT/B 12 N 12 complex exhibits a shift to higher wavelength (lower energies) regions. Therefore, it is concluded that the B 12 N 12 nanocluster can be used as a suitable detector of phenytoin.