Computational Investigation of Functionalized Carbon Dots for Detection of Enrofloxacin

Abstract

The overuse of antibiotics is a leading cause of drug-resistant bacteria. Diagnosis and prevention from Enrofloxacin (ENR), a veterinary drug, are required. Due to its overdose it cause serious issues in humans. Many existing methods for detecting antibiotic residues in food are expensive and not easily accessible. There is a need to develop efficient and affordable alternatives. This study explores the functionalization and doping of Carbon dots to enhance its adsorption on ENR. Adsorption energy is depending upon the optimized geometries, adsorption energies, NBO, FMO, QTAIM and IRI analyses. Results reveal the physiosorption of ENR on M@NCDs. ENR was adsorbed on M@NCDs with the adsorption energy of -12kcal/mol. IRI and QTAIM confirmed Van der Waals interactions between ENR and M@NCDs. The band gap changes is determined by molecular orbital analysis, to study the electronic transitions. NBO and MEP analysis confirms the charge transfer from ENR to M@NCDs. The charge transfer decrease the bond stretching frequency of carbonyl bond of ENR in three complexes (ENR-Li@NCDs, ENR- Na@NCDs and ENR-K@NCDs). The IRI analysis supports the potential application of M@NCDs in IR-based sensors.