Sensing functions of an iron-doped boron nitride nanocone towards acetaminophen and its thio/thiol analogs: A DFT outlook

Abstract

Sensing functions of an iron (Fe)-doped boron nitride nanocone (FBN) were investigated towards acetaminophen (ACM) and its thio/thiol analogs by performing density functional theory (DFT) calculations. Formations of FBN-ACM complexes were found through keto/thio and enol/thiol interacting pathways with the Fe-doped region of FBN. The existence of Fe⋯O, Fe⋯S, and a type of N⋯H hydrogen bond interactions were observed in the models. A higher strength of Fe⋯O in comparison with that of Fe⋯S was found, in which the keto/thio pathway was found better than the enol/thiol pathway. The estimated duration of recovery time was assessed by the adsorption energies. The conductance was assessed by the energy gaps. Accordingly, meaningful variations of electronic conductance and recovery time were found to provide a suitable situation of sensing function. Consequently, the FBN substance was found as a sensor of ACM and its analogs besides working as an additional proposed role of a drug carrier.