IR Absorption and Raman spectroscopic study of reentrant-nematic liquid crystalline N-[4-(4-Octyloxy-benzoyloxy) Benzylidene]-4-Cyanoaniline (OBBC)

Abstract

The IR absorption and Raman scattering of OBBC have been investigated in the solid, ReN, SmA and nematic phases. The intensity of the 2229 cm^?1 band assigned to the C[tbnd]N stretching mode decreases with increasing temperature in the reentrant nematic phase; this is attributed to a change in the overlap of the molecules. While the IR bands at 1728 and 841 cm^?1 also show a remarkable temperature dependence, Raman bands do not show significant temperature dependence in the liquid-crystal phases.     

Investigation of the equality constraint effect on the reduction of the rotational ambiguity in three-component system using a novel grid search method

The obtained results by soft modeling multivariate curve resolution methods often are not unique and are questionable because of rotational ambiguity. It means a range of feasible solutions equally fit experimental data and fulfill the constraints. Regarding to chemometric literature, a survey of useful constraints for the reduction of the rotational ambiguity is a big challenge for chemometrician. It is worth to study the effects of applying constraints on the reduction of rotational ambiguity, since it can help us to choose the useful constraints in order to impose in multivariate curve resolution methods for analyzing data sets. In this work, we have investigated the effect of equality constraint on decreasing of the rotational ambiguity. For calculation of all feasible solutions corresponding with known spectrum, a novel systematic grid search method based on Species-based Particle Swarm Optimization is proposed in a three-component system.     

Trace Impurities in Phosphor Grade CaWO4 - A D.C. Arc Spectrographic Method

Abstract

A simple d.c. are emission spectrographic method is described for the determination of 12 trace impurities in phosphor grade CaWO₄ in the range 5 to 250 ppm. A charge of 25 mgs containing sample mixed with graphite in the ratio 1:3 is excited in a 10 amp d.c. arc. Scandium is used as the internal standard. The precision of the method is ± 15%. Detailed discussion on the selection of the final parameters has been given with supporting data.     

Characterisation of PDO olive oil Chianti Classico by non-selective (UV–visible,NIR and MIR spectroscopy) and selective (fatty acid composition) analytical techniques

An authentication study of the Italian PDO (protected designation of origin) extra virgin olive oil Chianti Classico was performed; UV–visible (UV–vis), Near-Infrared (NIR) and Mid-Infrared (MIR) spectroscopies were applied to a set of samples representative of the whole Chianti Classico production area.     

New measurements and analysis of the far-infrared spectrum of CH2DOH in the lowest torsional vibrational state (e0)

In this work the far infrared (FIR) absorption spectrum has been measured for the asymmetrically mono deuterated Methanol (CH₂DOH) species in the wavenumber range of 15–1200 cm⁻¹ better accuracy and signal/noise ratio than known before. Assignments have been made for b-type transitions in the lowest lying torsional vibrational state trans-(e₀) for a wide range of rotational angular momentum. The assignments have been rigorously confirmed by the residual loop defect methods. The ^rR–branch wavenumbers are analyzed by the usual state dependent expansion parameters and the Q-Branch origins. These origins have been used to calculate the torsional and torsional-rotation interaction contributions. These findings are in good agreement with predicted from the Hamiltonian model described in recent publications. A large number of assignments have also been made in the millimeter wave spectrum recorded earlier and thereby evaluated the asymmetry splitting parameters for 4 different axial rotational angular momentum quantum numbers. The analysis and interpretation of the spectra are reported. New assignments for about 260 transitions are included the text and a catalog of about 1500 transitions belonging to the e₀ species is prepared (Appendix 1) and is made available through the open server in “Research Gate” and will be freely available to others.     

Analysis of Urinary Calculi Containing Triamterene. Presence of A Glucuronic Metabolite.

Abstract

Urinary calculi containing triamterene were described since 1979. We have studied calculi, obtained from an anuric patient, by surgery. This paper describes the advanced techniques that were used, such as infrared spectroscopy, nuclear magnetic resonance, mass spectrometry associated with thin-layer chromatography or gas chromatography, to show the presence of unusual compounds. Six metabolites are found, among them pure triamterene (96%), hydroxy-triamterene, and a particular metabolite containing glucuronic acid.     

Dispersion and localisation in structured Rayleigh beams

This paper brings a comparative analysis between dynamic models of couple-stress elastic materials and structured Rayleigh beams on a Winkler foundation. Although physical phenomena have different physical origins, the underlying equations appear to be similar, and hence mathematical models have a lot in common. In the present work, our main focus is on the analysis of dispersive waves, band-gaps and localised waveforms in structured Rayleigh beams. The Rayleigh beam theory includes the effects of rotational inertia which are neglected in the Euler–Bernoulli beam theory. This makes the approach applicable to higher frequency regimes. Special attention is given to waves in pre-stressed Rayleigh beams on elastic foundations.     

Deuterated Digoxin

Abstract

A method for preparing [21,21,22-²H₃] digoxin by proton exchange with D₂O under high temperature and basic conditions is described. Loss of signal for the protons at C₂₁ and C₂₂ upon deuteration, with retention of structural integrity for the remainder of the parent compound, is established with high resolution proton NMR spectroscopy. Confirmation of the site of deuterium exchange and relative abundance of the species ²H₀:²H₁:²H₂:²H₃ is demonstrated by capillary gas chromatography - mass spectrometry (GC-MS) of the trimethylsilyl derivative of the steroidal component of digoxin, digoxigenin.     

Molecular Chirality Recognized by Achiral Compounds

Abstract

Three cases are described where chirality is recognized by achiral molecules, where chirality is induced into achiral compounds through interactions with chiral compounds, and lastly where induced chirality in the solid-state is utilized for an enantio-selective photoreaction. In the first instance, the thermodynamically and kinetically preferred diastereoisomer of an optically labile chromium complex depended on the nature of the achiral solvent. In the second case, for the first time 1,2-chloroethane was trapped and observed in a chiral near-eclipsed form and 1-chloropropane in the truly eclipsed form at room temperature in a 1:1 inclusion complex with an optically active host molecule. Finally, induced chirality in a prochiral compound in the solid-state was successfully employed in an enantio-selective photoreaction. In the two cases, solid-state CD provided valuable information.     

Prediction of CL-20 chemical degradation pathways,theoretical and experimental evidence for dependence on competing modes of reaction

Highest occupied and lowest unoccupied molecular orbital energies, formation energies, bond lengths and FTIR spectra all suggest competing CL-20 degradation mechanisms. This second of two studies investigates recalcitrant, toxic, aromatic CL-20 intermediates that absorb from 370 to 430?nm. Our earlier study (Struct. Chem., 15, 2004) revealed that these intermediates were formed at high OH^? concentrations via the chemically preferred pathway of breaking the C–C bond between the two cyclopentanes, thereby eliminating nitro groups, forming conjugated π bonds, and resulting in a pyrazine three-ring aromatic intermediate. In attempting to find and make dominant a more benign CL-20 transformation pathway, this current research validates hydroxylation results from both studies and examines CL-20 transformations via photo-induced free radical reactions. This article discusses CL-20 competing modes of degradation revealed through: computational calculation; UV/VIS and SF spectroscopy following alkaline hydrolysis; and photochemical irradiation to degrade CL-20 and its byproducts at their respective wavelengths of maximum absorption.