Research Articles (Chemistry)
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A review on graphene (GN) and graphite oxide (GO) based biodegradable polymer composites and their usage as selective adsorbents for heavy metals in water
(MDPI, 2023)Water pollution due to heavy metal ions has become a persistent and increasing problem globally. To combat this, carbonaceous materials have been explored as possible adsorbents of these metal ions from solution. The problem ... -
Tuneable blue to orange phosphor from Sm3+ doped ZnAl2O4 nanomaterials
(Elsevier, 2022)Undoped and Sm3+ doped ZnAl2O4 nanopowders were synthesized using the co-precipitation method and annealed at 750 ℃ for 3.5 h. The aim of this study was to investigate the effect of varying the Sm3+ concentration on the ... -
Spectroscopic behaviour of copper(II) complexes containing 2-hydroxyphenones
(MDPI, 2022)Theoretical investigations by density functional theory (DFT) and time-dependent DFT (TD-DFT) methods shed light on how the type of ligand or attached groups influence the electronic structure, absorption spectrum, electron ... -
Redox data of tris(polypyridine)manganese(II) complexes
(MDPI, 2022)Very little cyclic voltammetry data for tris(polypyridine)manganese(II) complexes, [MnII(N^N)3]2+, where N^N is bipyridine (bpy), phenanthroline (phen) or substituted bpy or phen ligands, respectively; are available in the ... -
Photocatalytic decomposition of an ago dye using transition-metal-doped tungsten and molybdenum carbides
(American Chemical Society, 2022)The preparation, characterization, and photocatalytic application of tungsten or molybdenum carbides (Ni-WC, 1, Co-WC, 2, Ni-MoC, 3, Co-MoC, 4, NiCo-WC, 5, NiCo-MoC, 6, NiFe-WC, 7, and NiFe-MoC, 8) doped with transition ... -
Trends in coordination of rhenium organometallic complexes in the Protein Data Bank
(IUCr, 2022)Radiopharmaceutical development has similar overall characteristics to any biomedical drug development requiring a compound's stability, aqueous solubility and selectivity to a specific disease site. However, organometallic ... -
UV-Vis spectroscopy, electrochemical and DFT study of tris(β-diketonato)iron(III) complexes with application in DSSC: role of aromatic thienyl groups
(MDPI, 2022)A series of tris(β-diketonato)iron(III) complexes, with the β-diketonato ligand bearing different substituent groups, have been synthesized and characterized by Fourier transform infrared (FT-IR), ultraviolet-visible ... -
Trans–cis kinetic study of azobenzene-4,4′-dicarboxylic acid and aluminium and zirconium based azobenzene-4,4′-dicarboxylate MOFs
(MDPI, 2022)Metal organic frameworks (MOFs) are porous hybrid crystalline materials that consist of organic linkers coordinated to metal centres. The trans–cis isomerisation kinetics of the azobenzene-4,4′-dicarboxylic acid (AZB(COOH)2) ... -
Octakis(dodecyl)phthalocyanines: influence of peripheral versus non-peripheral substitution on synthetic routes, spectroscopy and electrochemical behaviour
(MDPI, 2022)Non-peripherally octakis-substituted phthalocyanines (npPc’s), MPc(C12H25)8 with M = 2H (3) or Zn (4), as well as peripherally octakis-substituted phthalocyanines (pPc’s) with M = Zn (6), Mg (7) and 2H (8), were synthesized ... -
Kinetic study of the oxidative addition reaction between methyl iodide and [Rh(imino-β-diketonato)(CO)(PPh)3] complexes, utilizing UV–vis, IR spectrophotometry, NMR spectroscopy and DFT calculations
(MDPI, 2022)The oxidative addition of methyl iodide to [Rh(β-diketonato)(CO)(PPh)3] complexes, as modal catalysts of the first step during the Monsanto process, are well-studied. The β-diketonato ligand is a bidentate (BID) ligand ... -
Dimethylsulfoxide (DMSO) clusters dataset: DFT relative energies, non-covalent interactions, and cartesian coordinates
(Elsevier, 2022)Theoretical understanding of dimethylsulfoxide (DMSO) liquid depends on the understanding of the DMSO clusters. In this work, we provide the structures and the energetics of the DMSO clusters. The structures have been ... -
Review of DFT-simulated and experimental electrochemistry properties of the polypyridyl Row-1 Mn, Fe & Co, and Group-8 Fe, Ru and Os MLCT complexes
(Elsevier, 2022)Ruthenium had up to date been pivotal in electro- and photocatalytic applications involving reduction of CO2 and H2O, and dye-sensitized solar cells. Commercial applications would seek use of earth-abundant metals instead. ... -
Data to understand the nature of non-covalent interactions in the thiophene clusters
(Elsevier, 2021)We have reported herein the data to understand the nature and number of non-covalent interactions that stabilize the structures of the thiophene clusters. In addition, we have also provided the optimized Cartesian coordinates ... -
Polypyridyl copper complexes as dye sensitizer and redox mediator for dye-sensitized solar cells
(Elsevier, 2021)Developments on the application of polypyridyl-based copper complexes in dye-sensitized solar cells (DSSCs) are briefly discussed in this mini review. Copper complexes in solar cells are special in that they can be used ... -
Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – importance of dispersion correction
(Elsevier, 2021)Electronic and free energy data of density functional theory calculated optimized geometries of the reactants, transition state of the oxidative addition reaction and different reaction products of the [Rh(RCOCHCOCF 3 ... -
Free energy and enthalpy data of neutral and protonated clusters in the solvent phase
(Elsevier, 2021)Structures of neutral and protonated acetonitrile in the sol- vent phase are important to describe proton behavior and to calculate thermodynamic quantities related to the solva- tion of ions or molecules in acetonitrile. ... -
QTAIM analysis dataset for non-covalent interactions in furan clusters
(Elsevier, 2021)Furan clusters are very important to understand the dynam- ics and properties of the furan solvent. They can be used combined with quantum cluster equilibrium theory to theo- retically determine the thermodynamics properties ... -
Metal exchange of ZIF-8 and ZIF-67 nanoparticles with Fe(II) for enhanced photocatalytic performance
(American Chemical Society, 2021)Zeolitic imidazolate frameworks (ZIFs), such as ZIF-8 and ZIF-67, were found to be efficient catalysts. However, ZIFs are not used much in photocatalysis due to their low photocatalytic activity for most reactions. The ... -
Isotherm, kinetic, thermodynamics and reusability data on the adsorption of antidepressant onto silver nanoparticle-loaded biowaste
(Elsevier Inc., 2021)There has been an increase in the use of antidepressant drugs owing to significant economic challenges across the globe. Consequently, the increase in production of such drugs has impacted pharmaceutical pollution of ... -
Optimized CO2 capture of the zeolitic imidazolate framework ZIF‑8 modified by solvent-assisted ligand exchange
(American Chemical Society, 2021)Zeolitic imidazolate frameworks, like ZIF-8 and related structures, have shown great potential for the capture of carbon dioxide. Modifying their structure by exchanging part of the constituent organic ligands is a proven ...
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