In silico investigation of BC59 nanocage for furan adsorption and single-use detection potential

Furan is a hazardous environmental and food-processing contaminant for which rapid and accessible detection methods are needed. In this theoretical density functional theory study, pristine C 60 and its B- and N-substituted derivatives, BC 59 and NC 59 , were evaluated as candidate materials for furan adsorption and sensing-related applications using the B97D and ωB97X-D functionals. The two functionals produced consistent qualitative rankings for the calculated properties, with Pearson correlation coefficients greater than 0.97 and Spearman coefficients of 1.00. Among the investigated systems, BC 59 exhibited the strongest calculated adsorption, with adsorption energies ranging from −34.61 to −49.44 kcal.mol −1 , together with the largest adsorption-induced conductivity change and a pronounced reduction in the HOMO-LUMO energy gap. NBO analysis indicated stronger donor-acceptor stabilization in BC 59 @Furan, with E (2) values of up to 61.81 kcal.mol −1 . QTAIM, NCI, RDG, ELF, and LOL analyses also suggested a stronger and more localized interaction at the BC 59 @furan interface than in the C 60 @Furan and NC 59 @Furan complexes. However, the exceptionally long predicted desorption times indicate that BC 59 would not be suitable for rapidly reusable sensing applications at room temperature. Instead, it may be considered a candidate permanent adsorbent or a theoretically proposed single-use detection platform. These computational predictions represent a pre-synthesis screening step and require experimental validation before practical application.