Synthesis of new fluorinated 4H-1,4-benzothiazines as possible anticancer agents

A single-step synthesis for ring-fluorinated 4H-1,4-benzothiazines is reported by the condensation and oxidative cyclization of β-diketones with 2-amino-5-fluorobenzenethiol. The reaction is believed to proceed via an enaminoketone system.     

An Anthracene-Based Metal-Organic Framework for Selective Photo-Reduction of Carbon Dioxide to Formic Acid Coupled with Water Oxidation

A Zr-based metal-organic framework has been synthesized and employed as a catalyst for photochemical carbon dioxide reduction coupled with water oxidation. The catalyst shows significant carbon dioxide reduction property with concomitant water oxidation. The catalyst has broad visible light as well as UV light absorption property, which is further confirmed from electronic absorption spectroscopy. Formic acid was the only reduced product from carbon dioxide with a turn-over frequency (TOF) of 0.69 h⁻¹ in addition to oxygen, which was produced with a TOF of 0.54 h⁻¹. No external photosensitizer is used and the ligand itself acts as the light harvester. The efficient and selective photochemical carbon dioxide reduction to formic acid with concomitant water oxidation using Zr-based MOF as catalyst is thus demonstrated here.     

From a Binary to a Quaternary Cocrystal: An Unusual Supramolecular Synthon

Formation of a stoichiometric quaternary cocrystal consisting of resorcinol ( RES ), tetramethylpyrazine ( TMP ), phenazine ( PHE ) and pyrene ( PYR ) is described. A closed tetrameric resorcinol‐heterocycle synthon, unusual in that it has two different linker bases rather than just one, is observed in this four‐component solid. The tetrameric synthon is formed by two RES molecules and the two pyridine bases TMP and PHE . The stoichiometric quaternary cocrystal grows in an epitaxial fashion on the surfaces of a RES.PHE binary cocrystal which is initially obtained from the mother liquor. By indexing the common crystal faces of the binary and quaternary cocrystals, and noting that no ternary solid is obtained, a plausible mechanism has been proposed for the formation of this rare supramolecular architecture.     

Laser cooling of vibrational degrees of freedom of a molecular system

We consider the cooling of vibrational degrees of freedom in a photoinduced excited electronic state of a model molecular system. For the various parameters of the potential surfaces of the ground and excited electronic states and depending on the excitation frequency of a single-mode laser light, the average energy or average vibrational temperature of the excited state passes through a minimum. The amount of cooling is quantified in terms of the overlap integral between the ground and excited electronic states of the molecule. We have given an approach to calculate the Franck-Condon factor for a multimode displaced-distorted-rotated oscillator surface of the molecular system. This is subsequently used to study the effect of displacement, distortion, and Duschinsky rotation on the vibrational cooling in the excited state. The absorption spectra and also the average energy or the effective temperature of the excited electronic state are studied for the above model molecular system. Considering the non-Condon effect for the symmetry-forbidden transitions, we have discussed the absorption spectra and average temperature in the excited-state vibrational manifold.     

Realization of vibronic entanglement in terms of tunneling current in an artificial molecule

Based on the concept of molecular nonadiabatic processes, namely, curve crossing and electronic interstate coupling, here we have introduced a model of an artificial molecule composed of three coupled quantum dots in terms of displaced harmonic oscillators of the confinement potential. We have shown that the static and dynamic features of vibronic entanglement can be realized in terms of the tunneling current in our model. An entanglement sudden-death can be shown to be equivalent to the suppression of tunneling current at the appropriate parameters of the magnetic field. We have also provided the nonclassicality of the vibration of the dot confinement potential which maximizes at the anticrossing zone.     

Advancing MXene Electrocatalysts for Energy Conversion Reactions: Surface,Stoichiometry, and Stability

MXenes, due to their tailorable chemistry and favourable physical properties, have great promise in electrocatalytic energy conversion reactions. To exploit fully their enormous potential, further advances specific to electrocatalysis revolving around their performance, stability, compositional discovery and synthesis are required. The most recent advances in these aspects are discussed in detail: surface functional and stoichiometric modifications which can improve performance, Pourbaix stability related to their electrocatalytic operating conditions, density functional theory and advances in machine learning for their discovery, and prospects in large scale synthesis and solution processing techniques to produce membrane electrode assemblies and integrated electrodes. This Review provides a perspective that is complemented by new density functional theory calculations which show how these recent advances in MXene material design are paving the way for effective electrocatalysts required for the transition to integrated renewable energy systems.     

Spatial dependency of the groundwater uranium in the alluvial soil region of Gunnaur,India

Journal of Radioanalytical and Nuclear Chemistry - GIS based groundwater uranium and other physico-chemical parameters pH, electrical conductivity, oxidation reduction potential, temperature,...     

Controlling Proton and Electron Transfer Rates to Enhance the Activity of an Oxygen Reduction Electrocatalyst

An electrochemical approach is developed that allows for the control of both proton and electron transfer rates in the O₂ reduction reaction (ORR). A dinuclear Cu ORR catalyst was prepared that can be covalently attached to thiol‐based self‐assembled monolayers (SAMs) on Au electrodes using azide–alkyne click chemistry. Using this architecture, the electron transfer rate to the catalyst is modulated by changing the length of the SAM, and the proton transfer rate to the catalyst is controlled with an appended lipid membrane modified with proton carriers. By tuning the relative rates of proton and electron transfer, the current density of the lipid‐covered catalyst is enhanced without altering its core molecular structure. This electrochemical platform will help identify optimal thermodynamic and kinetic parameters for ORR catalysts and catalysts of other reactions that involve the transfer of both protons and electrons.     

Structural designing,spectral and computational studies of bioactive Schiff's base ligand and its transition metal complexes

Transition metal complexes of Mn(II) and Ni(II) have been synthesized with novel bioactive Schiff's base ligand. Schiff's base ligand i.e. benzoylacetone‐bis(2‐amino‐4‐methylbenzothioazole) has been synthesized via condensation reaction between 2‐amino‐4‐methylbenzothioazole and benzoylacetone in 2:1 ratio, respectively. Synthesized ligand has been characterized using elemental analysis, infra‐red, ¹H–NMR and mass spectroscopy techniques. Characterization of complexes was based on magnetic moment, molar conductance, elemental analysis, electronic spectra, infra‐red and EPR spectroscopic techniques. Molar conductance data suggest that metal complexes are non‐electrolytic in nature. Therefore, these complexes are formulated as [M(L)X₂], where M = Mn(II), Ni(II), L = Schiff's base ligand, X = Cl^?, CH₃COO^?, NO₃^?. Data of characterization study suggest octahedral geometry for Mn(II) and Ni(II) complexes. Geometry of metal complexes was also optimized with the help of computational study i.e. molecular modelling. Computational study also suggests octahedral geometry for complexes. Free ligand as well as its all metal complexes have been screened against the growth of pathogenic bacteria (E.coli, S.aureus) and fungi (C.albicans, C.krusei, C.parapsilosis, C.tropicalis) to assess their inhibition potential. The inhibition data revealed that metal complexes exhibit higher inhibition potential against the growth of bacteria and fungi microorganisms than free ligand.