Synthesis, structural, spectral, thermal and antimicrobial studies of palladium(II), platinum(II), ruthenium(III) and iridium(III) complexes derived from N,N,N,N-tetradentate macrocyclic ligand

Palladium(II), platinum(II), ruthenium(III) and iridium(III) complexes of general stoichiometry [PdL]Cl(2), [PtL]Cl(2), [Ru(L)Cl(2)]Cl and [Ir(L)Cl(2)]Cl are synthesized with a tetradentate macrocyclic ligand, derived from 2,6-diaminopyridine with 3-ethyl 2,4-pentanedione. Ligand was characterized on the basis of elemental analyses, IR, mass, and (1)H NMR and (13)C NMR spectral studies. All the complexes were characterized by elemental analyses, molar conductance measurements, magnetic susceptibility measurements, IR, mass, electronic spectral techniques and thermal studies. The value of magnetic moments indicates that all the complexes are diamagnetic except Ru(III) complex which shows magnetic moments corresponding its one unpaired electron. The macrocyclic ligand and all its metal complexes were also evaluated in vitro against some plant pathogenic fungi and bacteria to assess their biocidal properties.     

Structure and vibrational spectra of some 8-oxa[5]helicenes

A systematic study has been conducted on the geometrical and electronic structure, heliomeric conformations of a series of 8-oxa[5]helicenes based on density functional theory (DFT) computations. A complete vibrational analysis has also been attempted for one of the 8-oxa[5]helicenes (molecule 5) on the basis of experimental infrared spectra in the far and mid infrared regions (60-3100 cm(-1)) and density functional theory computations using B3LYP/6-31G** method characteristic bands of the molecule identified. The approximate mean plane angle between the terminal rings A and E in the presently studied molecules are found to have values between 48.64° and 59.46°. This angle is much larger than the corresponding angle between the terminal rings in benzo[c]phenanthrene (～27°) and partially reduced benzo[c]phenanthrene (34.6-46.0°) and indicates that the presence of oxygen-containing six-membered ring provides a greater helicity to the molecules. Detailed quantum chemical study on molecule 4 shows the existence of two enantiomeric forms M- and P- of almost equal energy separated by a potential barrier of 15.55 kcal/mol. It is expected that similar 8-oxa[5]helicines (molecules 3, 5 and 6) may also exist in two enantiomeric forms.     

Numerical simulation and parametric analysis of latent heat thermal energy storage system

This paper presents the numerical analysis of the transient performance of the latent heat thermal energy storage unit established on finite difference method. The storage unit consists of a shell and tube arrangement with phase change material (PCM) filled in the shell space and the heat transfer fluid (HTF) flowing in the inner tube. The heat exchange between the HTF, wall and PCM has been investigated by developing a 2-D fully implicit numerical model for the storage module and solving the complete module as a conjugate problem using enthalpy transforming method. A comparative investigation of the total melting time of the PCM has been performed based on natural convection in liquid PCM during the charging process. The novelty of this paper lies in the fact it includes convection in PCM and this investigation includes a detailed parametric study which can be used as a reference to design latent heat storage. The results indicate that natural convection accelerates the melting process by a significant amount of time. In order to optimize the design of the thermal storage unit, parametric study has been accompanied to analyze the influence of various HTF working conditions and geometric dimensions on the total melting time of the PCM. Another important feature considered in this work is the influence of the inner wall of the tube carrying the HTF on the entire melting time of the PCM. An error of around 7.2% is reported when inner wall of the tube is ignored in the analysis.

     

Understanding the Role of Parallel Pathways via In-Situ Switching of Quantum Interference in Molecular Tunneling Junctions

This study describes the modulation of tunneling probabilities in molecular junctions by switching one of two parallel intramolecular pathways. A linearly conjugated molecular wire provides a rigid framework that allows a second, cross-conjugated pathway to be effectively switched on and off by protonation, affecting the total conductance of the junction. This approach works because a traversing electron interacts with the entire quantum-mechanical circuit simultaneously; Kirchhoff's rules do not apply. We confirm this concept by comparing the conductances of a series of compounds with single or parallel pathways in large-area junctions using EGaIn contacts and single-molecule break junctions using gold contacts. We affect switching selectively in one of two parallel pathways by converting a cross-conjugated carbonyl carbon into a trivalent carbocation, which replaces destructive quantum interference with a symmetrical resonance, causing an increase in transmission in the bias window.     

Synthesis and Characterization of Transition Metal (Cu,Co, Fe) Complexes of 6-Methyl-5-arylhydrazono-2-thio-4-oxo-pyrimidine Ligand

The article deals with a study to synthesize transition metal complexes of copper, cobalt, and iron with the ligand 6-methyl-5-arylhydrazono-2-thio-4-oxo-pyrimidine (MATOPyr). The synthesized ligand and all metal complexes were characterized by elemental analysis, XRD, SEM, FTIR, ¹HNMR, UV-VIS, magnetic spectral studies, and Mössbauer measurements. The morphology of the ligand along with the complexes of all three metals was also deduced.     

Designing Polyaniline (PANI) and Polyvinyl Alcohol (PVA) Based Electrically Conductive Nanocomposites: Preparation,Characterization and Blood Compatible Study

Novel electrically conducting and biocompatible composite hydrogel materials comprising of poly (aniline) (PANI) nanoparticles dispersed in a poly (vinyl alcohol) (PVA) – g–poly (acrylic acid) (PAA) matrix were prepared by in situ polymerization of aniline. The prepared ionic hydrogels were evaluated for their water uptake capacity in distilled water. While structural insights into the synthesized polymer was sought by Fourier Transform Infrared (FTIR) spectroscopy and X–Ray Diffraction (XRD) techniques, morphology and dimension of PANI particles embedded into the colored optically semi–transparent polymer films were evaluated by Scanning Electron Microscopy (SEM) analysis and Transmittance Electron Microscopy (TEM) while thermal behavior of composite hydrogel was investigated by Differential Scanning Calorimetry (DSC). Electrical conductivity of composite hydrogels containing different PANI percentage was determined by LCR. Considering the potential of electrically conductive nanocomposites materials in biomedical applications the in vitro blood compatibility of nanocomposites was investigated by employing several in vitro tests.     

A review on synthesis of value added products from polyethylene terephthalate (PET) waste

Many research papers have been contributed by several authors for making PET waste recycling economically and ecologically more viable. Recycling of PET waste was started in last two decades. Most of the authors are devoting their time in getting economically viable solution for development of methods based on either mechanical or chemical recycling. Some success has been obtained in development of chemical recycling methods which provides value added products from PET waste. However, different products developed by chemical recycling have not provided economically enough and reliable methods of recycling of PET waste.     

Magneto-resistance, thermal conductivity, thermo-electric power and specific heat of superconductor Gd0.95Pr0.05Ba2Cu2.94M0.06O7−δ (M=Fe, Ni, Zn and Mn)

In the present paper, we present thermal and electrical transport properties of pristine and co-doped samples of high temperature superconductors Gd_0.95Pr_0.05Ba₂Cu_2.94M_0.06O_7−δ. It is found that all the samples, except the Mn co-doped sample, show metallic behavior in the normal state. It is observed that the upper critical field has a correlation with the substituent site of the co-dopant. Thermal conductivity κ(T) of all the samples, except the one with Zn co-doping, exhibits a hump like structure around their respective transition temperatures. A negative sign of the measured thermo-power (S) in Gd-123 indicates that electron-like carriers dominate the heat transport in the pristine sample; whereas a sign reversal in S, as a consequence of the change of dominant carrier upon doping, is observed. Specific heat (C_P) measurements show a jump around the transition temperature (T_C) for the pristine sample, however, such a jump in C_P is strongly suppressed for the doped samples.