Search results for "SPECTRA"

Intensities and electronic transition strengths of seven Te2 visible and i.r. band systems

1992

Abstract We present an experimental study of relative intensity distributions in the laser-flourescence spectra of the AO+u-XO+g, AO+u-X1g, AO+u-b1∑+g, A1-u-X1-g, BO+u-XO+g, BO+u-X1g, and BO+u-b1∑+g systems of the 130Te2 molecule. Effective internuclear potentials have been determined by applying the RKR-procedure and accounting for rovibronic interaction. Franck-Condon factors and r-centroids have been calculated and tabulated. By combining expiremental results and calculations, we obtain the dependence of the electronic transition strength on internuclear distance in the r-centroid approximation. Normalization over the lifetimes of the rovibronic levels of the excited electronic states en…

In vivo anti-inflammatory activity of saponins from Bupleurum rotundifolium

2001

Seven oleanane-type triterpene saponins were isolated from the methanolic extract of the aerial parts of Bupleurum rotundifolium. They were identified on the basis of their spectral data as 3-O-[alpha-L-rhamnopyranosyl (1--2)-beta-D-glucopyranosyl (1--2)-beta-D-glucopyranosyl]-28-O-[beta-D-glucopyranosyl (1--2)-beta-D-glucopyranosyl] echinocystic acid (saponin 1), 3-O-[alpha-L-rhamnopyranosyl (1--2)-beta-D-glucopyranosyl (1--2)-beta-D-fucopyranosyl] 11-methoxy-primulagenin A (saponin 2), rotundioside E (saponin 3), rotundioside F (saponin 4), 3beta-sulfate, 28-O-[beta-D-glucopyranosyl (1--6)-beta-D-glucopyranosyl (1--2)-beta-D-glucopyranosyl (1--2)-beta-D-glucopyranosyl] ester of primulagen…

Homogeneous mixtures of polybetaines with low molecular weight salts

1996

The prepaparation of amorphous, homogeneous blends of zwitterionic polymers with various low molecular weight salts, and in particular with ionic dyes was studied. Homogeneous miscibility was achieved in many cases up to equimolar amounts of salt, even for bulky compounds. Whether miscibility is achieved, or not, depends in a subtle way on the chemical structure of the salt, but no obvious correlation between structure and miscibility could yet be revealed. Spectral shifts of the dye UV/Vis spectra in solution as well as in bulk suggest strong interactions between the polybetaines and the admired salts.

1997

On the basis of an extended series of monodisperse oligomers of the dialkoxy-substituted phenyleneethenylenes 1a–i the Eqs. (3) and (4) were conceived in order to determine the limiting values of the energies Ei and the wavelengths λi of the UV/vis absorption. The convergence of the Ei, and λi values with a growing number n of repeating units permits a precise prediction of the Ei,∞ and λi,∞ values of the corresponding polymer 1j as well as a statement about the overall effect of conjugation ΔEi and the effective conjugation length ECL. A great variety of different conjugated oligomers 2–14 can be evaluated by the same algorithm.

The correlation between electrochemical impedance spectra and voltammograms of PB films in aqueous NH4Cl and CsCl

1998

Abstract Voltammetric curves of reduction of Prussian Blue Films to the Everitt’s Salt form and oxidation to the Prussian Yellow form show important differences depending on the supporting electrolyte countercation. The rate of the overall electron-hopping depends on the countercation. Apparent diffusion coefficients are evaluated from impedance spectra at different stabilization potentials. The dependence of the apparent diffusion coefficients on the stabilization potential can help understand the dependence of the voltammograms shape on the countercation nature.

A comparison of neutron scattering studies and computer simulations of polymer melts

2000

Abstract Neutron scattering and computer simulations are powerful tools for studying structural and dynamical properties of condensed matter systems in general and of polymer melts in particular. When neutron scattering studies and quantitative atomistic molecular dynamics simulations of the same material are combined, synergy between the methods can result in exciting new insights into polymer melts not obtainable from either method separately. We present here an overview of our recent efforts to combine neutron scattering and atomistic simulations in the study of melt dynamics of polyethylene and polybutadiene. Looking at polymer segmental motion on a picosecond time scale, we show how at…

Zero-field NMR of urea : spin-topology engineering by chemical exchange

2021

Well-resolved and information-rich J-spectra are the foundation for chemical detection in zero-field NMR. However, even for relatively small molecules, spectra exhibit complexity, hindering the analysis. To address this problem, we investigate an example biomolecule with a complex J-coupling network─urea, a key metabolite in protein catabolism─and demonstrate ways of simplifying its zero-field spectra by modifying spin topology. This goal is achieved by controlling pH-dependent chemical exchange rates of 1H nuclei and varying the composition of the D2O/H2O mixture used as a solvent. Specifically, we demonstrate that by increasing the proton exchange rate in the [13C,15N2]-urea solution, the…

Atomistic Molecular Dynamics Simulations of the Static and Dynamic Properties of a Polyethylene Melt

1999

I will discuss in this work the atomistic modelling of polymer melts using Molecular Dynamics (MD) simulations. After a general introduction into the problems one faces in the computer simulation of polymers in general and the atomistic simulations in particular, I will present some recent work on the atomistic modelling of an — C 100 H 202 melt,i.e. short chain polyethylene (PE). The aim of this work is to establish a quantitatively validated atomistic model which then can be used in two directions. One direction is the generation of input for the calibration of parameters in coarse-grained models, which in turn can be used to simulate the polymer under investigation over a much broader te…

Effect of ramp size and sample spinning speed on CPMAS 13C NMR spectra of soil organic matter

2011

Abstract Cross polarization (CP) magic angle spinning (MAS) 13C NMR spectroscopy is a solid state NMR technique widely applied to study the chemical composition of natural organic matter. In high magnetic fields (>7 T), fast sample spinning is required in order to reduce the influence of spinning sidebands underlying other chemical shift regions. As the spinning speed increases, the Hartmann–Hahn matching profiles break down into a series of narrow matching bands. In order to account for this instability variable amplitude cross polarization techniques (e.g. VACP, ramp-CP) have been developed. In the present study, we experimentally verified the stability of the Hartmann–Hahn condition unde…

Fluorescence excitation and emission spectroscopy on single MEH-PPV chains at low temperature.

2008

Fluorescence emission and excitation spectra of single MEH-PPV polymer molecules dispersed in thin PMMA films have been recorded at 1.2 and 20 K. We observe single as well as multichromophore emission in single chain emission spectra, whereby the relative fractions depend on the two different molecular weights (50 and 350 kDa) studied. The molecular weight also affects the distribution of peak emission maxima, which is monomodal (bimodal) for the low (high) molecular weight. The appearance of an additional "red" subpopulation for the high molecular weight sample is attributed to interactions of multiple chromophores from a sufficiently flexible single chain. The comparison of emission spect…