RP-HPLC analysis of seco-iridoid glycoside swertiamarin from different Swertia species

Genus Swertia is valued for its great medicinal potential; mainly Swertia chirayita (Roxb. ex Fleming) H. Karst. is used in traditional medicine for a wide range of diseases. Seco-iridoid glycosides like swertiamarin is referred with enormous pharmacological potentials. The aim of the study was to identify a suitable substitute to S. chirayita by quantifying seco-iridoid swertiamarin from five different Swertia species endemic to the Western Ghats. The reverse-phase high-performance liquid chromatography diode array detector analyses were performed and chromatographic separation was achieved on a Lichrospher 100, C18e (5 µm) column (250–4.6 mm). A mobile phase consisting of acetonitrile and water (25:75) was used for separation. Results indicated that the concentration of the marker compound has been found to vary largely between and within the species from different localities. The content of swertiamarin was the highest in S. chirayita compared to the other species studied herein, advocating the use of Swertia minor as an alternate source to S. chirayita.     

Adsorption of molecular hydrogen and hydrogen sulfide on Au clusters

The authors present theoretical results describing the adsorption of H2 and H2S molecules on small neutral and cationic gold clusters (Au(n)((0/+1)), n=1-8) using density functional theory with the generalized gradient approximation. Lowest energy structures of the gold clusters along with their isomers are considered in the optimization process for molecular adsorption. The adsorption energies of H2S molecule on the cationic clusters are generally greater than those on the corresponding neutral clusters. These are also greater than the H2 adsorption energies on the corresponding cationic and neutral clusters. The adsorption energies for cationic clusters decrease with increasing cluster size. This fact is reflected in the elongations of the Au-S and Au-H bonds indicating weak adsorption as the cluster grows. In most cases, the geometry of the lowest energy gold cluster remains planar even after the adsorption. In addition, the adsorbed molecule gets adjusted such that its center of mass lies on the plane of the gold cluster. Study of the orbital charge density of the gold adsorbed H2S molecule reveals that conduction is possible through molecular orbitals other than the lowest unoccupied molecular orbital level. The dissociation of the cationic Au(n)SH2+ cluster into Au(n)S+ and H2 is preferred over the dissociation into Au(m)SH2+ and Au(n-m), where n=2-8 and m=1-(n-1). H2S adsorbed clusters with odd number of gold atoms are more stable than neighboring even n clusters.     

Quantitative determination of three pentacyclic triterpenes from five Swertia L. species endemic to Western Ghats,India, using RP-HPLC analysis

Aim of this study was to identify pentacyclic triterpenoids betulinic acid (BA), oleanolic acid (OA) and ursolic acid (UA) from five Swertia species endemic to Western Ghats, which are used as substitutes as well as adulterants to Swertia chirayita. Our results indicate that the concentration of active compound vary largely among and within the species from different localities. OA was found in a higher amount in all species compared to BA and UA. From the results, it was clear that BA, OA and UA are present in the endemic species collected from Western Ghats, thus advocating the use of these species as alternate sources to S. chirayita. This in due course may release pressure of exploitation from natural resources of S. chirayita and help to bring it out from an endangered category from conservation point of view.     

Study of structural and electronic transport properties of Ce-doped LaMnO3

The structural and electronic transport properties of La_1−x Ce _x MnO₃ (x=0.0–1.0) have been studied. All the samples exhibit orthorhombic crystal symmetry and the unit cell volume decreases with Ce doping. They also make a metal-insulator transition (MIT) and transition temperature increases with increase in Ce concentration up to 50% doping. The system La_0.5Ce_0.5MnO₃ also exhibits MIT instead of charge-ordered state as observed in the hole doped systems of the same composition.     

Deposition and characterization of low temperature silicon nitride films deposited by inductively coupled plasma CVD

Silicon nitride films have been deposited at a low temperature (70 °C) by inductively coupled plasma chemical vapor deposition (ICP-CVD) technique and their physical and chemical properties were studied. For a deposited SiN sample, β-phase was observed and refractive index of 2.1 at 13.18 nm/min deposition rate was obtained. The attained stress of 0.08 GPa is lower as compared to the reported value of 1.1 GPa for SiN thin films. To study the deposited film, characterization was performed using X-ray photoelectron spectra (XPS), X-ray diffraction (XRD), micro Raman spectroscopy, Fourier transfer infrared spectroscopy (FTIR), cross-section scanning electron microscopy (SEM) and atomic force microscopy (AFM).     

Momentum-space properties from coordinate-space electron density

Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation of density-functional theory, we develop a general scheme (valid for arbitrary external potentials) yielding decent momentum-space properties, starting exclusively from the coordinate-space electron density. A numerical illustration of the scheme is provided for the closed-shell atomic systems He, Be, and Ne in their ground state and for 1s(1) 2s(1) singlet electronic excited state for helium by calculating the Compton profiles and the expectation values derived from given coordinate-space electron densities.     

How universal are hydrogen bond correlations? A density functional study of intramolecular hydrogen bonding in low-energy conformers of α-amino acids

Hydrogen bonding is one of the most important and ubiquitous interactions present in Nature. Several studies have attempted to characterise and understand the nature of this very basic interaction. These include both experimental and theoretical investigations of different types of chemical compounds, as well as systems subjected to high pressure. The O–H..O bond is of course the best studied hydrogen bond, and most studies have concentrated on intermolecular hydrogen bonding in solids and liquids. In this paper, we analyse and characterise normal hydrogen bonding of the general type, D–H...A, in intramolecular hydrogen bonding interactions. Using a first-principles density functional theory approach, we investigate low energy conformers of the twenty α-amino acids. Within these conformers, several different types of intramolecular hydrogen bonds are identified. The hydrogen bond within a given conformer occurs between two molecular groups, either both within the backbone itself, or one in the backbone and one in the side chain. In a few conformers, more than one (type of) hydrogen bond is seen to occur.

Interestingly, the strength of the hydrogen bonds in the amino acids spans quite a large range, from weak to strong. The signature of hydrogen bonding in these molecules, as reflected in their theoretical vibrational spectra, is analysed. With the new first-principles data from 51 hydrogen bonds, various parameters relating to the hydrogen bond, such as hydrogen bond length, hydrogen bond angle, bond length and vibrational frequencies are studied. Interestingly, the correlation between these parameters in these bonds is found to be in consonance with those obtained in earlier experimental studies of normal hydrogen bonds on vastly different systems. Our study provides some of the most detailed first-principles support, and the first involving vibrational frequencies, for the universality of hydrogen bond correlations in materials.     

Vaporization chemistry and thermodynamics in the CdGa2S4-Ga2S3 system

The chemistry and thermodynamics of vaporization of CdGa₂S₄(s), CdGa₈S₁₃(s), and Ga₂S₃(s) were studied by computer-automated, simultaneous Knudsen-effusion and torsion-effusion, vapor pressure measurements in the temperature range 967–1280 K. The vaporization was incongruent with loss of Cd(g) + 1/2 S₂(g) and production of CdGa₈S₁₃(s), a previously unknown compound, in equilibrium with CdGa₂S₄(s), until the solid became CdGa₈S₁₃ only. Then, incongruent vaporization continued with production of Ga₂S₃(s) until the solid was Ga₂S₃ only. The latter vaporized congruently. The ΔH°(298 K) of combination of one mole of CdS(s) with one mole of Ga₂S₃(s) to give CdGa₂S₄(s) was ?22.6 ± 0.9 kJ mole^?1. The 2H2(298 K) of combination of one mole of CdS(s) with four moles of Ga₂S₃(s) to give CdGa₈S₁₃(s) was ?25.5 ± 1.1 kJ mole^?1. The 2H2(298K) of CdGa₈S₁₃(s) with respect to disproportionation into CdGa₂S₄(s) and 3 Ga₂S₃(s) was ?2.8 ± 0.6 kJ mole^?1. CdGa₈S₁₃(s) was not observed at room temperature. The 2H2(298 K) of vaporization of the residual Ga₂S₃(s) was 663.4 ± 0.8 kJ mole^?1, which compared well with a value of 661.4 ± 0.3 kJ mole^?1 already available from the literature. Implications of small variations in stoichiometry of compounds in this study were observed and are discussed.     

One-pot synthesis of 2-amino-5-nitro-4,6-diarylcyclohex-1-ene-1,3,3-tricarbo-nitriles by condensation of aldehyde, malononitrile, and nitromethane in the presence of Mg-Al HT under solvent-free condition

A multicomponent one-pot reaction of aromatic aldehyde, malononitrile, and nitromethane is carried out in the presence of HTs (different Mg/Al ratios) and other solid bases, where 2-amino-5-nitro-4,6-diphenylcyclohex-1-ene-1,3,3-tricarbonitriles are obtained. HT with Mg/Al = 5 is the best catalyst for the reaction. The reaction gives best results under solvent-free condition. The catalyst can be easily separated and is recyclable. Other parameters were optimized.