Mono- and di-substituted urea derivatives of cyclodiphosphazane: [ClP(μ-NBu)2PN(Me)CON(H)Me] and [Me(H)NCON(Me)P(μ-NBu)]2

The reaction of cis-[ClP(μ-N^tBu)]₂ with N,N′-dimethylurea leads to the formation of both mono- and di-substituted derivatives [ClP(μ-N^tBu)₂P(NMeCON(H)Me)] and [(μ-N^tBu)P(NMeCON(H)Me)]₂, instead of monomeric, dimeric or higher oligomeric macrocycles. The structure of [ClP(μ-N^tBu)₂P(NMeCON(H)Me)] shows rare non-bonded P?Cl and intermolecular hydrogen bonding interactions leading to a 2D-sheet like structure.     

Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing

An ab initio study of the role of electronic curve crossing in the photodissociation dynamics of the alkyl halides is presented. Recent experimental studies show that curve crossing plays a deterministic role in deciding the channel of dissociation. Coupled repulsive potential energy curves of the low-lying n-sigma(*) states are studied including spin-orbit and relativistic effects. Basis set including effect of core correlation is used. Ab initio vertical excitation spectra of CH(3)I and CF(3)I are in agreement with the experimental observation. The curve crossing region is around 2.371 A for CH(3)I and CF(3)I. The potential curves of the repulsive excited states have larger slope for CF(3)I, suggesting a higher velocity and decreased intersystem crossing probability on fluorination. We also report the potential curves and the region of curve crossing for CH(3)Br and CH(3)Cl.     

Biosynthesis of TiO2 Nanoparticles Using Edible Mushroom (Pleurotus djamor) Extract: Mosquito Larvicidal,Histopathological, Antibacterial and Anticancer Effect

Journal of Cluster Science - The titanium dioxide nanoparticles (TiO2NPs) were synthesized by the aqueous extract from P. djamor. The UV–Vis spectrum of TiO2NPs showed maximum absorption at...     

CeO2/Pd Nanoparticles Incorporated Fly Ash Zeolite: An Efficient and Recyclable Catalyst for Csp2-Csp2 Bond Formation Reactions

The catalytic activity of CeO₂ and palladium nanoparticles supported fly ash zeolite (CeO₂/Pd@FAZ) for C_sp²-C_sp² bond formation was studied. CeO₂/Pd@FAZ was characterized by FTIR, XRD, EDAX and TEM studies. In the Suzuki-Miyauracross-coupling reaction, biphenyl derivatives with excellent yields were obtained, and the reaction conditions were optimized. The catalytic activity was explored using a wide variety of diversely substituted aryl bromides and chlorides with aryl boronic acid under optimized reaction conditions. The recyclability of the catalyst was established for three cycles, with the conversion rate from 99 to 40%, which gained the advantage of heterogeneous catalysis.     

Biological Applications of Synthesized ZnO Nanoparticles Using Pleurotus djamor Against Mosquito Larvicidal,Histopathology, Antibacterial,Antioxidant and Anticancer Effect

The present study pertained to biosynthesis, characterization and biomedical application (larvicidal, histopathology, antibacterial, antioxidant and anticancer activity) of Zinc oxide nanoparticles (ZnONPs) from Pleurotus djamor. The synthesized NPs were characterized using spectral and microscopic analyses and further confirmed by UV–Visible spectrophotometer with apeak of 350 nm. The ZnONPs showed strong antioxidant property (DPPH, H₂O₂ and ABTS⁺ radical assay) and expressed good larval toxicity against Ae. aegypti and Cx. quinquefasciatus (IVth instar larvae) with the least LC₅₀ and LC₉₀ values (10.1, 25.6 and 14.4, 31.7 mg/l) after 24 h treatment, respectively. We noticed the morphological changes (damaged anal papillae area and the cuticle layers) in the treated larvae. For the antibacterial assay, the highest growth inhibition zone was recorded in C. diphteriae (28.6?±?0.3 mm), followed by P. fluorescens (27?±?0.5 mm) and S. aureus (26.6?±?1.5 mm). The in vitro cytotoxicity assay depicted a significant level of cytotoxic effects (LC₅₀ values 42.26 μg/ml) of ZnONPs against the A549 lung cancer cells, even at low dose. The overall findings of the study suggest that P. djamor had the ability for the biosynthesis of ZnONPs and could act as an alternative biomedical agent for future therapeutic applications in medical avenues.

     

Synthesis and characterization of water-soluble carbon nanotubes from mustard soot

Carbon nanotubes (CNT) has been synthesized by pyrolysing mustard oil using an oil lamp. It was made water-soluble (wsCNT) through oxidative treatment by dilute nitric acid and was characterized by SEM, AFM, XRD, Raman and FTIR spectroscopy. The synthesized wsCNT showed the presence of several junctions and defects in it. The presence of curved graphene structure (sp²) with frequent sp³ hybridized carbon is found to be responsible for the observed defects. These defects along with the presence of di- and tri-podal junctions showed interesting magnetic properties of carbon radicals formed by spin frustration. This trapped carbon radical showed ESR signal in aqueous solution and was very stable even under drastic treatment by strong oxidizing or reducing agents. Oxidative acid treatment of CNT introduced several carboxylic acid group functionalities in wsCNT along with the nicking of the CNT at different lengths with varied molecular weight. To evaluate molecular weights of these wsCNTs, an innovative method like gel electrophoresis using high molecular weight DNA as marker was introduced.     

Influence of Sm<Superscript>3+</Superscript> ion in structural,morphological, and electrochemical properties of LiMn<Subscript>2</Subscript>O<Subscript>4</Subscript> synthesized by microwave calcination

LiSm_xMn_2–xO₄ samples were synthesized via co-precipitation technique. The structural properties of the synthesized materials were studied using X-ray diffraction analysis and it confirmed the cubic spinel structure for all the compounds. The lattice parameter of LiMn₂O₄ was observed to be 8.2347 Ǻ and it decreased with Sm³⁺ concentration, due to the shrinkage in cell volume aided by higher binding energy between Sm-O bond. The SEM micrographs were analyzed using Image processing software (Image-J) to ascertain the pore and grain properties. The microwave synthesis had been observed to control the bulk grain formation and had yielded lesser porous and nanoparticles. The particle size distributions obtained through photocross correlation laser diffraction analysis had shown that LiMn₂O₄ with 60 nm and Sm-doped compounds with ∼30 nm, respectively. The cyclic voltammetry studies had revealed the decrease in electrocatalytic behavior in the initial cycle for compounds doped with Sm³⁺ ion. The initial capacities of LiMn₂O₄, LiSm_0.05Mn_1.95O₄ and LiSm_0.10Mn_1.90O₄ substituted compounds were observed to be 134.87 mAhg⁻¹, 132.22 mAhg⁻¹ and 126.41 mAhg⁻¹, respectively. The cells were simulated using 1D model namely Dualfoil5.1 program. The simulated results coincide well with the measured results. The cycle life studies reveal 93% capacity retention of samarium-0.05-doped samples when compared with 78.4% of the LiMn₂O₄.     

Generalized van Vleck perturbation theory (GVVPT2) study of the excited states of benzene and the azabenzenes

Generalized van Vleck perturbation theory (GVVPT2) for molecular electronic structures is applied to examine the azabenzene series: benzene, pyridine, pyrazine, symmetric triazine and symmetric tetrazine. The spectra of azabenzenes are complex with large numbers of excited states at low energies comprising n --> pi* and pi --> pi* excited states and also doubly excited states of the n,n --> pi*,pi* type. The calculations are complicated due to strong correlation effects in the nitrogen lone-pair orbitals and the pi electrons. This study is the first to use GVVPT2 on conjugated systems. Comparison is made with experimental data and complete active space second-order perturbation theory, equation of motion coupled cluster and similarity transformed equation of motion coupled cluster theory data. Using polarized valence double split basis sets for benzene and pyrazine (cc-pVDZ) and pyridine (ANO-S) and polarized triple split basis sets (ANO-L) for triazine and tetrazine, the n --> pi* and pi --> pi* states are computed with an average error of 0.28 eV in comparison with available experimental data.     

Bimetallic nanoparticles: a single step synthesis, stabilization, and characterization of Au-Ag, Au-Pd, and Au-Pt in sol-gel derived silicates

Nanobimetallic particles consisting of Au-Pd, Au-Ag, and Au-Pt have been synthesized in a single step by a sol-gel process and stabilized in liquid and solid matrices. Organically modified silicates (Ormosils) that play a dual role of a matrix and of a stabilizer have been used to obtain very stable dispersions in the form of sols, gels, and monoliths. The simultaneous reduction of metal ions leads to either a surface enriched with one component or an alloy type of structure depending on the bimetal combination. The nanometallic dispersions are characterized by absorbance, TEM, XRD, IR, XPS, and CO adsorption studies. The stabilized nanoparticles are found to be good electrocatalysts and the preliminary results on the electrochemical reduction of oxygen are reported.