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The potency of various synthesized graphene nanocomposites, namely, reduced graphene oxide, silver nanoparticles-reduced graphene oxide and silver nanoparticles-reduced graphene oxide@Lysine, to interact with forensically relevant drugs i.e., nitrazepam and diazepam, was examined under similar physiological conditions using fluorescence spectroscopy. Also, various characterization techniques such as X-ray spectroscopy, Fourier-transform infrared spectroscopy and Raman spectroscopy were employed to confirm the synthesis of graphene and its nanocomposites. The values of binding constant and Stern-Volmer binding constant influenced by temperature were investigated. They were supposed to be related to quenching process between graphene nanocomposites and forensically relevant drugs which were mainly determined by the combination of static and dynamic quenching. Further, the thermodynamic parameters of the nanocomposite were also studied at different temperatures, and [DELTA]G was calculated., Author(s): Garima [sup.1], Varnika Parkash [sup.1], Surinder K. Mehta [sup.2], Shweta Sharma [sup.1] Author Affiliations: (1) grid.261674.0, 0000 0001 2174 5640, Institute of Forensic Sciences and Criminology, Panjab University, , [...]

In this paper, two novel Cu(II) complexes [CuL(S‐1‐amino‐2‐propanol)] (R1) and [CuL(S‐2‐amino‐1‐propanol)] (R2) have been synthesized and characterized using Fourier transform infrared (FT‐IR), thermogravimetric analysis (TGA), high‐resolution mass spectrometry (HR‐MS), scanning electron microscopy (SEM) and single crystal X‐ray diffraction (SCXRD) technique. The single‐crystal XRD analyses show that compounds R1 and R2 crystallized in triclinic and monoclinic crystal systems with P‐1 and P21 space groups, respectively. The τ5 parameter values of R1 and R2 confirmed distorted square pyramidal geometry around Cu(II) centre. The compounds R1 and R2 possess 2D polymeric chains with (4,4)IIIa and 2C1 topology, respectively. The non‐covalent interactions and electrostatic properties were investigated using Hirshfeld surface analysis and density functional theory (DFT). DFT calculations revealed higher stability of R1 over R2. The presence of strong hyper conjugative interactions in carbon–carbon and carbon–nitrogen bonds has been confirmed by natural bond orbital (NBO) analysis. Time‐dependent (TD)‐DFT calculations were also performed to determine the excited state properties. Based on theoretical calculations, the simulated spectra showed absorption maxima at 506 and 743 nm for both complexes. Antimicrobial assays revealed that R1 is significantly antimicrobial against Pseudomonas aeruginosa at 512 and 256 μg/mL for Staphylococcus aureus, correspondingly. Serum binding studies of R1 confirm the existence of instinctive bonding interactions due to negative values on account of ∆G, ∆S and ∆H obtained from thermodynamics studies. In silico molecular dynamics and docking approaches have been used to validate the experimental findings of anti‐microbial assay and serum binding studies. A high dock score for R1 over R2 revealed the high binding energy of the former with bacterial protein. It was found that the protein‐ligand complex remained stable throughout the dynamic simulation process, and substantial interactions between R1 and bovine serum albumin were observed. [ABSTRACT FROM AUTHOR]

Electrochemical Cl2 generation using inexpensive electrocatalysis has drawn tremendous scientific attention to meet the future demand for chlorine. The present work deals with the design of the chemical process to synthesize anisotropically aligned metallic hcp‐cobalt nanoparticles. The as‐obtained hcp‐cobalt rods are utilized for the generation of O2 and Cl2 via an electrochemical process. Controlling the thermodynamic parameters during the thermal decomposition of cobalt oxalate rods leads to the formation of aligned nanoparticles. Detailed microscopic investigation shows that the slow heating rate favors the anisotropic growth of nanoparticles, and the fast‐heating rate leads to the formation of agglomerated nanoparticles. Anisotropically aligned hcp‐Co rods show an overpotential of 240 and 30 mV for O2 and Cl2 evolution, respectively. These findings elaborate that aligned particles (rod‐like structures) show promising electrocatalysts with better efficiency for O2 and Cl2 generation. Further, wastewater treatment is done by using in situ generated chlorine and 99% degradation efficiency is observed for textile effluents (methyl orange). [ABSTRACT FROM AUTHOR]