Journal of Applied Organometallic Chemistry
Volume:3 Issue: 3, Jul 2023

It is reported that dithiocarbamates can be produced effectively, conveniently, simply, and selectively in a single reaction vessel. Accordingly, aryl/alkyl halides are coupled to the in situ produced dithiocarbamate anion utilizing a highly inventive catalytic system consisting of ceric ammonium nitrate (CAN) and polyethylene glycol (PEG-400: H2O) in a favourable reaction medium. The advantages of this new technology over previously reported methods include low costs, high product yields, rapid reaction times, easy access to an ecologically friendly catalytic system, and PEG's capacity to be recycled. All synthesized dithiocarbamates were characterized by FT-IR, 1H-NMR, 13C-NMR, and ESI-MS Mass spectra.

The interaction between a halogen atom and an electron-rich species is known as halogen bonding. Due to its importance in numerous scientific domains, including materials science, drug design, and others, it has attracted considerable interest. Halogen bonding interactions are investigated using experimental characterization methods such X-ray crystallography, NMR spectroscopy, and vibrational spectroscopy. Halogen bonding interactions are also studied theoretically using techniques like quantum mechanical topology (QMT), molecular dynamics simulations, and density functional theory (DFT). Understanding the nature of halogen bonding and its applications in diverse sectors holds great potential for the combination of experimental and theoretical methodologies. This article provides a succinct assessment of different methods for characterizing halogen bonding, emphasizing their significance in deepening our understanding of halogen bonding and its uses in a variety of fields.

1,8-Dioxooctahydroxanthene derivatives were synthesized from 5,5-dimethyl-1,3-cyclohexanedione and substituted aromatic aldehydes in attendance of Fe3O4@OMWCNT aseco-friendly and recyclable nano-catalyst. The heterogeneous and magnetically separable catalyst was prepared as per procedure and characterized with help of analytical tools. After successful characterization of catalyst, it was used for present transformation, which reported 90-96% yield of isolated product. Key advantages of this method are magnetically separable and reusable catalyst, improved yield, short time, less expensive, and easy handling of reaction procedure.

Chalcogen bonding, an intriguing and relatively new noncovalent contact, has drawn a lot of interest in the field of chemical bonding because of its special characteristics and possible uses in supramolecular chemistry, materials research, and drug development. An interaction between a chalcogen atom (sulphur, selenium, or tellurium) and a Lewis base, usually a lone pair donor or -electron-rich system, is referred to as a chalcogen bond. Chalcogen bonding, which is a fascinating replacement for conventional hydrogen and halogen bonds, demonstrates distinctive characteristics like a wide range of binding geometries, variable strength through substitution effects, and its involvement in numerous chemical and biological systems. An overview of the characterisation of chalcogen bonding is provided in this article, with an emphasis on the theoretical underpinnings, and experimental methods. To identify and analyze chalcogen bonds, experimental methods such as X-ray crystallography, spectroscopy, and thermodynamics are addressed. The identification of chalcogen atom, the makeup of the electron donors and acceptors, and the impact of solvents are the other aspects that affect chalcogen bonding. The article also discusses chalcogen bonding, including its function in supramolecular chemistry, crystal engineering, material design, and drug development. This article gives a thorough description of the characterisation of chalcogen bonding, stressing its potential for novel applications and illuminating its essential characteristics.

Sodium trifluoromethanesulfinate (NaTFMS) is also known as “Laglois reagent” developed Quantitative 19F-NMR (QNMR) and also employed to determine the amounts of “Laglois reagent” in a mixture containing (NaTFMS) and other inorganic impurities, the amounts of NaTFMS can be measured by high-performance liquid chromatography, but it requires a high-purity standard sample.  NMR signal was affecting the response to determined by measuring longitudinal relaxation time (T1) to be 1.2 s is the main parameter ‘‘delay time (d1) between two scans”. Internal reference for the quantitative analysis was used as a trifluoroethanol of sodium trifluoromethane sulphinate by water as solvent. Six experiments with different weights of sodium NaTFMS/TFE and the relative standard deviation (R.S.D.) were repeated and the results are less than 2.0% and also detection limit of 19F-QNMR upto 0.85 mg. 19F-QNMR was calculated and the R.S.D.s of results were less than 2% of each mixture of amount NaTFMS.

3D-QSAR, comparative molecular field analysis- smart region description (SRD) and fractional factorial design (FFD) (CoMFA-FFD), and comparative molecular field analysis-uninformative variable elimination-partial least square (CoMFA-UVEPLS) were conducted on 44 compounds. CoMFA-FFD and CoMFA-UVEPLS models give dependable complementary and prescient capacities; however, the CoMFA-FFD model did was to a little degree or degree better than CoMFA-UVEPLS. From the contour maps generated from the CoMFA-FFD and CoMFA-UVEPLS models, more important features were identified to boast the chemical structures that were responsible for inhibitors of the glycoprotein (GPC) of Lassa (LASV) Arenavirus. Secondly, docking was performed between the compounds and protein to predict their binding affinity. Based on the docking simulation approach, two compounds have chosen for further evaluation. The MD simulation approach was used to confirm the stability of the selected drug candidate to the target protein, which confirmed the stability of the selected lead drugs. Docking and MD simulations present comparative associations between the protein and the ligands. The MD simulations further described hydrogen bond, steric, and hydrophobic interactions on the ligand. The standard free binding energy calculation revealed that the two selected drug candidates have a significant binding affinity for GPC of LASV. The discussion points out positions on the ligands and their suggestions on protein interactions. The computational methodology utilized in this paper gives solid insights for an additional plan of molecules for inhibitors of the glycoprotein (GPC) of Lassa infection (LASV) Arenavirus.

We refer to heavy metals as metallic element of relatively high-density when compared with its sizes and could be very toxic even at low concentration. Furthermore, these metals are among the major environmental pollutants based on their contribution on the quality of ecosystem. This work is to study heavy metals in soil from selected farmlands in Nasarawa West, Nasarawa State. Various samples of soil were obtained from various farmlands and spread to dry under normal temperature, later which standard methods was used to digest them with acid. Atomic Absorption Spectrophometer (AAS) was utilized to obtain the concentration of these metals in mg/kg (Zn, Fe, Cu, Cd, Ni, and Cr). The mean levels obtained in the soil samples were (mg/kg) 94.90 + 0.013 for Fe, 18.36+5.679 for Zn, 2.296+0.604 for Cu, 1.710+0.430 for Ni, 0.472+0.264 for Cr, 1.140+ 0.068 for Cd, and 0.067+0.013 for Pb. The outcome of this work depicts that the concentration of these metals in the samples of soil differs based on the manner with Fe > Zn > Cu > Ni > Cr > Cd > Pb across the four locations including these control site. The metals were noticed in the samples of soil and values obtained were within the acceptable international standard for soil. The results show that there would not be risk associated with consumption of food crops and vegetation in the study area by human and animal populations, because of the hazardous nature of Cd, Pb with no known health benefits.