Kagome network compounds and their novel magnetic properties

Compounds possessing the Kagome network are truly interesting because of their unusual low-energy properties. They exhibit magnetic frustration because of the triangular lattice inherent to the hexagonal bronze structure they possess, as indeed demonstrated by some of the Fe(3+) jarosites, but this is not the general case. Kagome compounds formed by transition metal ions with varying spins exhibit novel magnetic properties, some even showing evidence for magnetic order and absence of frustration. We describe the structure and magnetic properties of this interesting class of materials and attempt to provide an explanation for the variety of properties on the basis of theoretical considerations.     

Laplacian Spectrum of Weakly Quasi-threshold Graphs

In this paper we study the class of weakly quasi-threshold graphs that are obtained from a vertex by recursively applying the operations (i) adding a new isolated vertex, (ii) adding a new vertex and making it adjacent to all old vertices, (iii) disjoint union of two old graphs, and (iv) adding a new vertex and making it adjacent to all neighbours of an old vertex. This class contains the class of quasi-threshold graphs. We show that weakly quasi-threshold graphs are precisely the comparability graphs of a forest consisting of rooted trees with each vertex of a tree being replaced by an independent set. We also supply a quadratic time algorithm in the the size of the vertex set for recognizing such a graph. We completely determine the Laplacian spectrum of weakly quasi-threshold graphs. It turns out that weakly quasi-threshold graphs are Laplacian integral. As a corollary we obtain a closed formula for the number of spanning trees in such graphs. A conjecture of Grone and Merris asserts that the spectrum of the Laplacian of any graph is majorized by the conjugate of the degree sequence of the graph. We show that the conjecture holds for cographs. Prof. Bapat and Prof. Pati take this opportunity to thank the Indian Institute of Technology Kanpur for the invitation. The authors also wish to thank the Department of Science and Technology, New Delhi for the project grant.     

Half-metallicity in undoped and boron doped graphene nanoribbons in the presence of semilocal exchange-correlation interactions

We perform density functional calculations on one-dimensional zigzag edge graphene nanoribbons (ZGNRs) of different widths, with and without edge doping including semilocal exchange correlations. Our study reveals that, although the ground state of edge-passivated (with hydrogen) ZGNRs prefers to be anti-ferromagnetic, the doping of both of the edges with boron atoms stabilizes the system in a ferromagnetic ground state. Both the local and semilocal exchange correlations result in half-metallicity in edge-passivated ZGNRs at a finite cross-ribbon electric field. However, the ZGNR with boron edges shows half-metallic behavior irrespective of the ribbon width even in the absence of electric field and this property sustains for any field strength, opening a huge possibility of applications in spintronics.     

Chiral Separation of Carboprost Isomers by Normal Phase LC Using Amylose Chiral Stationary Phase

LC separation of carboprost diastereomers in bulk drug was developed and validated using normal-phase amylose stationary phase Chiralpak AD-H. The effect of the organic modifiers, namely 2-propanol and ethanol in the mobile phase was optimized in order to obtain the best separation. The retention time of (R)-carboprost and (S)-carboprost were 15.3 and 17.1 min, respectively. Calibration curves were linear over the range of 0.2–1.0%, with the regression coefficient (R ²) of 0.9997. The limit of detection (LOD) and the limit of quantification (LOQ) were 0.07 and 0.2%, respectively. The method was accurate, precise and suitable to use for the purpose of controlling unwanted (R)-isomer in the carboprost active pharmaceutical ingredient. This method can be successfully applied to the analysis of chiral purity of carboprost in pharmaceutical bulk drug samples.     

Divergent Pd-catalyzed and radical cyclizations of nucleophilic cyclic enamines derived from functionalized amine and aldehyde fragments

Tetrahydropyridines carrying pendant halide functionality at the enamine beta-carbon have been prepared by condensation between appropriately functionalized aldehydes and a vinylogous Mannich adduct. Those enamines display divergent behavior in radical and Heck reactions. Thus, radical addition takes place in a 5-exo-trig fashion whereas Heck couplings follow a 6-endo-trig pathway. The resulting polycyclic products are obtained with high regio- and stereoselectivity.     

3D Bioprinting of Tissue/Organ Models

In vitro tissue/organ models are useful platforms that can facilitate systematic, repetitive, and quantitative investigations of drugs/chemicals. The primary objective when developing tissue/organ models is to reproduce physiologically relevant functions that typically require complex culture systems. Bioprinting offers exciting prospects for constructing 3D tissue/organ models, as it enables the reproducible, automated production of complex living tissues. Bioprinted tissues/organs may prove useful for screening novel compounds or predicting toxicity, as the spatial and chemical complexity inherent to native tissues/organs can be recreated. In this Review, we highlight the importance of developing 3D in vitro tissue/organ models by 3D bioprinting techniques, characterization of these models for evaluating their resemblance to native tissue, and their application in the prioritization of lead candidates, toxicity testing, and as disease/tumor models.     

Alpha-substituted 1-aryl-3-dimethylaminopropanone hydrochlorides: potent cytotoxins towards human WiDr colon cancer cells

A series of 1-aryl-2-dimethylaminomethyl-2-propenone hydrochlorides 1 were prepared which possessed IC(50) values of less than 10 microM when examined towards human WiDr colon cancer cells. The related 1-aryl-2-dimethylaminomethyl-3-hydroxypropanone hydrochlorides 2, formed by hydration of the analogs in series 1, also had IC(50) values in the low micromolar range. On the other hand, conversion of 2-dimethylaminomethyl-1-(4-nitrophenyl)-2-propenone hydrochloride 1c into the corresponding 2-mercaptoethanol of adduct 3c led to a 37-fold reduction in potency. Two thirds of the compounds prepared in this study were more potent than a reference drug cisplatin while one third of these molecules displayed greater cytotoxicity to the WiDr cells than human CRL-2522 fibroblasts. A stability study of the 4-nitrophenyl analog in each of the series 1-3 in deuterium oxide was undertaken. In the case of 1c, replacement of the dimethylamino hydrochloride group by a hydroxy function was noted while in series 2, the loss of both water and dimethylamine hydrochloride gave rise to a mixture of two enones. The mercaptoethanol adduct 3c underwent deamination. The data obtained provide guidelines for amplifying the project in the future.     

Strength of the Zn-N coordination bond in zinc porphyrins on the basis of experimental thermochemistry

The compound, 5,10,15,20-tetrakis(4-methoxyphenyl)porphine zinc(II) (ZnTMPP), was prepared, and its thermochemical properties were experimentally established. The standard molar energy of combustion (Delta(c)U degrees m) was determined from oxygen rotating-bomb combustion calorimetry experiments. The standard molar enthalpies of combustion (Delta(c)H degrees m) and formation (Delta(f)H degrees m) were derived. The enthalpy of sublimation (Delta(cr)(g)H degrees m) was determined by Knudsen effusion at high temperatures. With these results, the standard molar enthalpies of formation and atomization (Delta(at)H degrees m) in the gas state were calculated. A summary of the results at T = 298.15 K (p degrees = 0.1 MPa) is shown in Table 1. Using these results and those previously obtained for the free ligand, 5,10,15,20-tetrakis(4-methoxyphenyl)porphine, the mean dissociation enthalpy for the Zn-N coordination bond is obtained as D(Zn-N) = (160 +/- 9) kJ.mol-1. This value is consistent with the results obtained using the same experimental approach in a similar system (5,10,15,20-tetraphenylporphine, TPP/ZnTPP) reported elsewhere. A discussion of the strength for the Zn-N coordination bond is made in terms of the structural and electronic features of the molecules involved.     

Numerical study of the vortex-induced electroosmotic mixing of non-Newtonian biofluids in a nonuniformly charged wavy microchannel: Effect of finite ion size

We propose a micromixer for obtaining better efficiency of vortex induced electroosmotic mixing of non-Newtonian bio-fluids at a relatively higher flow rate, which finds relevance in many biomedical and biological applications. To represent the rheology of non-Newtonian fluid, we consider the Carreau model in this study, while the applied electric field drives the constituent components in the micromixer. We show that the spatial variation of the applied field, triggered by the topological change of the bounding surfaces, upon interacting with the non-uniform surface potential gives rise to efficient mixing as realized by the formation of vortices in the proposed micromixer. Also, we show that the phase-lag between surface potential leads to the formation of asymmetric vortices. This behavior offers better mixing performance following the appearance of undulation on the flow pattern. Finally, we establish that the assumption of a point charge in the paradigm of electroosmotic mixing, which is not realistic as well, under-predicts the mixing efficiency at higher amplitude of the non-uniform zeta potential. The inferences of the present analysis may guide as a design tool for micromixer where rheological properties of the fluid and flow actuation parameters can be simultaneously tuned to obtain phenomenal enhancement in mixing efficiency.     

Letter: influence of experimental parameters on identification of whole cell Rhizobium by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry

Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI ToF-MS) has been used to identify bacteria on the basis of its spectral nature. Identification of bacteria using MALDI ToF mass spectra depends on instrumental parameters and sample preparation protocol. Here we have optimized the sample preparation protocol for whole cell Rhizobium and evaluated the effect of its different growth phases to find out specific growth periods superior to the taxonomical approach. Sample preparation integrates the most important step influencing the quality and reproducibility of the spectra. The important factors in sample preparation include selection of matrix, solvent and acid concentration. A maximum numbers of peaks have been observed using 2,4- dihydroxy-phenylazobenzoic acid (HABA) rather than the commonly used alpha-cyano-4-hydroxy cinnamic acid (CHCA) or 3, 5-dimethoxy- 4-hydroxycinnamic acid (sinapinic acid) for whole cell Rhizobium identification. A protocol has been optimized after considering different experimental variables including various phases of bacterial growth and late log to stationary phase has been found to be best for identification of whole cell Rhizobium by this method.