Synthesis,structural characterization and biological studies of neodymium(III) and samarium(III) complexes with mercaptotriazole Schiff bases

A series of neodymium(III) and samarium(III) complexes of type [Ln(L)Cl(H₂O)₃] have been synthesized with Schiff bases (LH₂) derived from 3‐(phenyl/substituted phenyl)‐4‐amino‐5‐mercapto‐1,2,4‐triazoles and isatin. The structures of the complexes were established using elemental analysis, molar conductivities, magnetic moments, infrared, NMR (¹H, ¹³C) and UV–visible spectra, X‐ray diffraction and mass spectrometry. The thermal behaviour of these compounds under non‐isothermal conditions was investigated using thermogravimetry and differential thermogravimetry. The intermediates obtained at the end of various thermal decomposition steps were identified from elemental analysis and infrared spectral studies. All the ligands and their complexes were also screened for their antibacterial activity against Staphylococcus aureus and Bacillus subtilis and antifungal activity against Aspergillus niger, Aspergillus flavus and Colletotrichum capsici. The screening results were correlated with the structural features of the compounds. Copyright © 2015 John Wiley & Sons, Ltd.     

Crystallographic and microstructural aspects of the superconductor YBa2Cu3O7-y —an overview

Crystal structures and structural inhomogeneities observed in YBa₂Cu₃O_7-y are reviewed. It is brought out that a proper understanding of the nature of the structural inhomogeneities is essential for exploiting the technological potential of this material. The need for an adequate characterization of specimens used for experiments is emphasized. Practical implications of the ferroelastic nature of the material are discussed.     

The Effect of Gradual Fluorination on the Properties of FnZnPc Thin Films and FnZnPc/C60 Bilayer Photovoltaic Cells

Motivated by the possibility of modifying energy levels of a molecule without substantially changing its band gap, the impact of gradual fluorination on the optical and structural properties of zinc phthalocyanine (F_nZnPc) thin films and the electronic characteristics of F_nZnPc/C₆₀ (n = 0, 4, 8, 16) bilayer cells is investigated. UV–vis measurements reveal similar Q‐ and B‐band absorption of F_nZnPc thin films with n = 0, 4, 8, whereas for F₁₆ZnPc a different absorption pattern is detected. A correlation between structure and electronic transport is deduced. For F₄ZnPc/C₆₀ cells, the enhanced long range order supports fill factors of 55% and an increase of the short circuit current density by 18%, compared to ZnPc/C₆₀. As a parameter being sensitive to the organic/organic interface energetics, the open circuit voltage is analyzed. An enhancement of this quantity by 27% and 50% is detected for F₄ZnPc‐ and F₈ZnPc‐based devices, respectively, and is attributed to an increase of the quasi‐Fermi level splitting at the donor/acceptor interface. In contrast, for F₁₆ZnPc/C₆₀ a decrease of the open circuit voltage is observed. Complementary photoelectron spectroscopy, external quantum efficiency, and photoluminescence measurements reveal a different working principle, which is ascribed to the particular energy level alignment at the interface of the photoactive materials.     

Synthesis,Structures, and Fungitoxicity of Novel Organophosphorus Compounds

Abstract

A series of biologically active organophosphorus compounds have been synthesized by the reactions of O,O-diethylchlorophosphate with Schiff bases derived from 5-(phenyl/substituted phenyl)-2-hydrazino-1,3,4-oxadiazole and salicylaldehyde/2-hydroxyacetophenone. The compounds have been characterized on the basis of analyses and spectral (IR, ¹H, ¹³C NMR) data. Fungicidal activities of these derivatives against Colletotrichum falcatum, Fusarium oxysporum, and Curvularia pallescence have been evaluated. All compounds showed moderate to significant antifungal activity.     

Synthesis of Conjugated Optically Active Polymetallocenes

The development of methodology for synthesizing new materials in which metal atoms are linked by hydrocarbons whose electronic conjugation is unbroken is described. The fundamental idea is to twist the hydrocarbons into helices. By attaching bulky groups to their precursors, the helices can be made to twist mainly in one direction. The molecules synthesized are helicenes capped by five-membered rings to which metals are attached. If the size of the helix is chosen appropriately, a polymeric structure forms in which hydrocarbon rings and metal atoms alternate. An oligomer with Structure 22 is the first such material prepared. It and related structures might be precursors of molecular solenoids, examples of which are not yet known.     

Macroscopic recognition of iodide by polymer appended calix[4]amidocrown resin

ABSTRACT

The current study reveals the synthesis of polymer appended Calix[4]amidocrown-5 with specific binding affinity for iodide at ppm-level. The low detection limits are observed via UV-vis and fluorescence spectroscopy. The time-dependent solution and solid-state ¹²⁷I NMR studies with 18.8 and 19 ppm shifts, indicate a strong sensing nature of resin towards iodide ion. A significant reduction in surface area and pore volume with higher thermostability of resin after iodide uptake indicated iodide inclusion in the amidocrown cavity. The mechanism of iodide sensing may be governed by noncovalent interactions of NH and OH protons present in amidocrown and phenyl ring as observed in terms of emission enhancement in fluorescence spectroscopy. The binding affinity and stoichiometric determinations are determined by Benesi-Hildebrand and Jobs plots, respectively.     

Molecular Modeling and 3D-QSAR Studies in 2-Aziridinyl-and 2,3-Bis(Aziridinyl)-1,4-Naphthoquinonyl Sulfonate and Acylate Derivatives as Potential Antimalarial Agents

Abstract

Malaria is still continuing to be one of the most dreadful diseases of the tropical countries particularly due to the development of resistance to the existing antimalarials. From observed, antimalarial activity of 2-aziridinyl- and 2,3-bis(aziridinyl)-1,4-naphthoquinonyl sulfonate and acylate derivatives acting through redox cycling mechanism, molecular modeling and three dimensional-quantitative structure activity relationship (3D-QSAR) studies have been carried out on a set of 63 compounds to identify important pharmacophors. Among several 3D-QSAR models generated, three models with correlation coefficient r > 0.82, match > 0.60 and chance = 0.00 have shown two common biophoric sites: one being the oxygen atom at position 1 of the naphthoquinone ring in terms of π-population, charge and electron donating ability while the second being the center of the phenyl ring in terms of its 6π-electrons. In addition to these sites, the models also share two common secondary sites: one positively contributing H-acceptor site while the second site contributing negatively in terms of steric refractivity. All these models showed good agreement between the experimental, calculated and predicted antimalarial activities.     

Experimental study and performance evaluation of various cook stove models based on energy and exergy analysis

This article presents the experimental study and comparative performance evaluation of four types of cook stoves using energy and exergy analysis. Analysis of four different types of cook stove models viz. Envirofit, Mangla, Harsha and Vikram were selected and the water boiling test has been carried out. The suitable biomass available from the local market was prepared in the proper size as described in the Bureau of Indian Standards (BIS) and has been used as the fuel for cook stove in this experimental study. The aluminium pots of proper capacity as per BIS standard have been used for different cook stoves. The data from the experiments was collected and evaluated for the energy and exergy efficiencies for different models. Based on the data analysis it is found that the exergy efficiency is much lower than that of the energy efficiency for all the four models. It is also found that the both the efficiencies of Envirofit model are found to be higher than those of other models studied here.