Microwave-induced reactions: an alternative route for chemical synthesis

In an effort to study the scope of microwave radiation for organic bromination reactions, some reactions were studied using a domestic microwave oven. Results reveal that these radiation-induced reactions are unique in their high yields and that they require extremely short reaction times compared with conventional room-temperature reactions. In these reactions tetrabutyl ammonium tribromide was used as an alternative brominating reagent in order to avoid the chemical hazards associated with liquid bromine (Br₂). As all the reactions were successfully carried out in solid state under microwave conditions, the use of solvent was not required. All these aspects make the bromination protocol quite environment friendly.     

Algebraic expressions for effective potential characteristic parameters in heavy ion scattering

In this paper, we obtain reliable expressions to calculate the barrier and pocket positions of the real part of the effective phenomenological optical potential having Woods-Saxon form factor, for different partial waves. The comparison of the results obtained from these formulae, when compared with the numerical results obtained using Newton-Raphson iterative procedure are found to be quite accurate, with error less than 1%. We also obtain algebraic expressions for estimatingl _poc, the angular momentum at which the potential pocket vanishes, the accuracy of which is tested with the exact calculations, using self-consistent iterative procedures. These and other expressions deduced in this paper provide simple and useful methods for calculating critical parameters of heavy ion effective potentials like barrier and pocket positions, curvatures at the barrier and pocket positions,l _poc and the grazing angular momentuml _g to carry out the analysis of heavy ion scattering.     

Drug repositioning for anti-tuberculosis drugs: an in silico polypharmacology approach

Molecular Diversity - Development of potential antitubercular molecules is a challenging task due to the rapidly emerging drug-resistant strains of Mycobacterium tuberculosis (M.tb)....     

Doubly Protective MOF-Photo-Fabrics: Facile Template-Free Synthesis of PCN-222-Textiles Enables Rapid Hydrolysis,Photo-Hydrolysis and Selective Oxidation of Multiple Chemical Warfare Agents and Simulants

New materials and chemical knowledge for improved personal protection are among the most pressing needs in the international community. Reported attacks using chemical warfare agents (CWAs,) including organophosphate soman (GD) and thioether mustard gas (HD) are driving research in field-deployable catalytic composites for rapid toxin degradation. In this work, we report simple template-free low temperature synthesis that enables for the first time, a deployable-structured catalytic metal-organic framework/polymer textile composite “MOF-fabric” showing rapid hydrolysis and oxidation of multiple active chemical warfare agents, GD and HD, respectively, and their simulants. Our method yields new zirconium–porphyrin based nano-crystalline PCN-222 MOF-fabrics with adjustable MOF loading and robust mechanical adhesion on low-cost nonwoven polypropylene fibers. Importantly, we describe quantitative kinetic analysis confirming that our MOF-fabrics are as effective as or better than analogous MOF powders for agent degradation, especially for oxidation. Faster oxidation using the MOF-fabrics is ascribed to the composite geometry, where active MOF catalysts are uniformly displayed on the MOF-textile enabling better reactant transport and reactive oxidant generation. Furthermore, we note the discovery of visible photo-activation of GD hydrolysis by a MOF-fabric, which is ascribed to oxidation at the active metal node site, significantly increasing the rate over that observed without illumination. These results provide important new insights into the design of future materials and chemical systems to protect military, first-responders, and civilians upon exposure to complex chemical toxins.     

Correlation between zeroes and poles ofS matrix for complex potentials

Using several illustrative examples, the nature of resonance poles and the corresponding zeroes of the s-waveS matrix is examined for several potentials having an absorptive pocket followed by a barrier. It is shown that even though the presence of absorption practically suppresses the manifestation of resonance in the elastic scattering cross section, the effect of the resonances generated by the absorptive pocket is more clearly manifested in the absorption cross section provided the barrier width is not too large. We further find that the signature of barrier top resonances are also more clearly manifested in the absorption cross section rather than in the elastic scattering cross section. These results have been interpreted in terms of complex resonance poles and corresponding zeroes of theS matrix. This implies that in complex potential scattering like heavy ion collisions, the reaction channel cross section peak is a more reliable signature of resonance phenomenon than the variation of the elastic channel cross section with energy.