Sensing and monitoring of edifenphos molecules based on the quantum chemical approach

The tendency of edifenphos (EDF) species toward boron carbide nanotube (BC₃NT) was investigated through density functional theory (DFT) calculations with perfect and defected forms. It was found that perfect BC₃NT tube is not capable to adsorb the EDF molecules appropriately. Introducing defects in BC₃NT lattice resulted in a noticeable enhancement of interaction with EDF providing the adsorption energy of - 25.66 kcal/mol. It was predicted that the conductivity of complex formed of single vacancy BC₃NT tube, SV-BC₃NT, and EDF complexes is enhanced by 91.37 times compared with BC₃NT tube with no defects. As the solvent dielectric constant increases, a significant change in adsorption energy was reported while slighter variation was observed at dielectric constant values lower than 15. Similar to electric conductivity, the magnetic properties of BC₃NT are remarkably enhanced after single vacancy defect and EDF adsorption leads to a highly significant change in magnetic property compared with perfect BC₃NT. Graphical abstract.