ABSTRACT
The molecule of 2-Biphenyl Carboxylic Acid (2BCA), which contains peculiar features, was explored making use of density functional theory (DFT) and experimental approaches in the area of quantum computational research. The optimised structure, atomic charges, vibrational frequencies, electrical properties, electrostatic potential surface (ESP), natural bond orbital analysis and potential energy surface (PES) were obtained applying the B3LYP approach with the 6-311++ G (d,p) basis set.. The 2BCA molecule was examined for possible conformers using a PES scan. The methods applied for spectral analyses included FT-IR, FT-RAMAN, NMR, and UV-Vis results. Vibrational frequencies for all typical modes of vibration were found using the Potential Energy Distribution (PED) data. The UV-Vis spectrum was simulated using the TD-DFT technique, which is also seen empirically. The Gauge-Invariant Atomic Orbital (GIAO) approach was employed to model and study the 13C and 1H NMR spectra of the 2BCA molecule in a CDCL3 solution. The spectra were then exploited experimentally to establish their chemical shifts. To predict the donor and acceptor interaction, the NBO analysis was used. The electrostatic potential surface was employed to anticipate the locations of nucleophilic and electrophilic sites. Hirshfeld surfaces and their related fingerprint plots are exploited for the investigation of intermolecular interactions. Reduced Density Gradient (RDG) helps to measure and illustrate electron correlation effects, offering precise insights into chemical bonding, reactivity, and the electronic structure of 2BCA. According to Lipinski and Veber's drug similarity criteria, 2BCA exhibits the typical physicochemical and pharmacokinetic properties that make it a potential oral pharmaceutical candidate. According to the findings of a molecular docking study, the 2BCA molecule has promise as a treatment agent for the Nipah virus (PDB ID: 6 EB9), which causes severe respiratory and neurological symptoms in humans.
ABSTRACT
The discharge of amoxicillin (AMX) from pharmaceutical intermediates has adverse effects on aquatic ecosystems. The elimination of AMX requires advanced oxidation processes (AOPs) that utilize high-performance photocatalysts. Furthermore, the design of highly visible light photocatalysts for AOPs demands both cost-effectiveness and efficiency. In this work, a plasmon-assisted visible light photocatalyst of 2D Ag-CoFe2O4 nanohybrids was successfully synthesized and characterized with several analytical tools to degrade AMX in aqueous solutions through advanced AOPs. The results showed that the Ag-CoFe2O4 nanohybrids had excellent photocatalytic activity and stability, which could efficiently reduce the AMX concentration by 99% within 70 min under visible light irradiation. In particular, CoFe2O4 and Ag have an interfacial contact that prevents electron-hole pair recombination more effectively than pure CoFe2O4, which results in electrons in its conduction band (CB) migrating to metallic Ag sites. Thus, charge transfers between the two materials are more efficient, leading to higher photocatalytic oxidation of AMX. Furthermore, the surface plasmon of Ag nanoparticles are excited by their plasmonic resonance, which increases the absorption of visible light. The plasmon-assisted visible light photocatalyst could replace expensive and energy-intensive advanced oxidation processes (AOPs). AOPs pathways associated with AMX have been discussed in detail. The HPLC chromatogram clearly showed AMX was oxidized by four-membered B-lactam ring opening and hydroxylation with â¢OH. 2D Ag-CoFe2O4 heterostructure was found to be efficient, selective, and cost-effective for the degradation of several pharmaceutical compounds. Additionally, it was found to be eco-friendly and sustainable, making it a viable alternative to AOPs.
