Search results for "Gradient"
showing 10 items of 725 documents
1H, 13C NMR spectral and single crystal structural studies of toxaphene congeners. Quantum chemical calculations for preferred conformers of 2,5-endo…
2005
Abstract The 1H and 13C NMR chemical shifts for six toxaphene congeners: 2-exo,3-endo,6-exo,8,9,10-hexachloro- (1), 2-exo,3-endo,5-exo,9,9,10,10-heptachloro- (2), 2-exo,3-endo,6-exo,8,9,10,10-heptachloro- (3), 2-exo,3-endo,5-exo,6-endo,8,9,10-heptachloro- (4), 2-exo,3-endo,5-exo,6-endo,8,9,9,10-octachlorobornane (5) and 2,5-endo,6-exo,8,9,9,10,10-octachloro-2-bornene (6) are reported. Their chemical shift assignments have been obtained by means of Pulsed Field Gradient (PFG) Double Quantum Filtered (DQF) 1H,1H correlation spectroscopy (COSY), PFG 1H,13C Heteronuclear Multiple Quantum Coherence (HMQC) and PFG 1H,13C Heteronuclear Multiple Bond Correlation (HMBC) experiments. A single crystal…
Studies on supramolecular gel formation using DOSY NMR
2015
Herein, we present the results obtained from our studies on supramolecular self-assembly and molecular mobility of low-molecular-weight gelators (LMWGs) in organic solvents using pulsed field gradient (PFG) diffusion ordered spectroscopy (DOSY) NMR. A series of concentration-dependent DOSY NMR experiments were performed on selected LMWGs to determine the critical gelation concentration (CGC) as well as to understand the behaviour of the gelator molecules in the gel state. In addition, variable-temperature DOSY NMR experiments were performed to determine the gel-to-sol transition. The PFG NMR experiments performed as a function of gradient strength were further analyzed using monoexponential…
DFT Calculations of the Electric Field Gradient at the Tin Nucleus as a Support of Structural Interpretation by119Sn Mössbauer Spectroscopy
2005
DFT calculations, using an all-electron basis set and with full geometry optimization, were performed on 34 Sn(II) and Sn(IV) compounds of known structure and (119)Sn Mössbauer parameters, to obtain the theoretical values of the electric field gradient components, V(xx), V(yy), and V(zz), at the tin nucleus. These were used to determine the quantity V = V(zz)[1+ 1/3((V(xx) - V(yy))/((V(zz))(2)](1/2), for each investigated compound, which is related to the quadrupole splitting (DeltaE) parameter according to DeltaE = 1/2eQV, where e is the electronic charge and Q is the quadrupole moment of the tin nucleus. The linear fitting of the correlation plot of the experimental DeltaE, versus the cor…
The prediction of the nuclear quadrupole splitting of 119Sn Mössbauer spectroscopy data by scalar relativistic DFT calculations.
2006
The electric field gradient components for the tin nucleus of 34 tin compounds of experimentally known structures and Sn-119 Mossbauer spectroscopy parameters were computed at the scalar relativistic density functional theory level of approximation. The theoretical values of the electric field gradient components were used to determine a quantity, V, which is proportional to the nuclear quadrupole splitting parameter (Delta E). In a subsequent linear regression analysis the effective nuclear quadrupole moment, Q, was evaluated. The value of (11.9 +/- 0.1) fm(2) is a significant improvement over the non-relativistic result of (15.2 +/- 4.4) fm(2) and is in agreement with the experimental val…
Assembly and Separation of Semiconductor Quantum Dot Dimers and Trimers
2011
Repeated precipitation of colloidal semiconductor quantum dots (QD) from a good solvent by adding a poor solvent leads to an increasing number of QD oligomers after redispersion in the good solvent. By using density gradient ultracentrifugation we have been able to separate QD monomer, dimer, and trimer fractions from higher oligomers in such solutions. In the corresponding fractions QD dimers and trimers have been enriched up to 90% and 64%, respectively. Besides directly coupled oligomers, QD dimers and trimers were also assembled by linkage with a rigid terrylene diimide dye (TDI) and separated again by ultracentrifugation. High-resolution transmission electron micrographs show that the …
Chlorophyll b is involved in long-wavelength spectral properties of light-harvesting complexes LHC I and LHC II.
2001
AbstractChlorophyll (Chl) molecules attached to plant light-harvesting complexes (LHC) differ in their spectral behavior. While most Chl a and Chl b molecules give rise to absorption bands between 645 nm and 670 nm, some special Chls absorb at wavelengths longer than 700 nm. Among the Chl a/b-antennae of higher plants these are found exclusively in LHC I. In order to assign this special spectral property to one chlorophyll species we reconstituted LHC of both photosystem I (Lhca4) and photosystem II (Lhcb1) with carotenoids and only Chl a or Chl b and analyzed the effect on pigment binding, absorption and fluorescence properties. In both LHCs the Chl-binding sites of the omitted Chl species…
IM30 triggers membrane fusion in cyanobacteria and chloroplasts
2015
The thylakoid membrane of chloroplasts and cyanobacteria is a unique internal membrane system harbouring the complexes of the photosynthetic electron transfer chain. Despite their apparent importance, little is known about the biogenesis and maintenance of thylakoid membranes. Although membrane fusion events are essential for the formation of thylakoid membranes, proteins involved in membrane fusion have yet to be identified in photosynthetic cells or organelles. Here we show that IM30, a conserved chloroplast and cyanobacterial protein of approximately 30 kDa binds as an oligomeric ring in a well-defined geometry specifically to membranes containing anionic lipids. Triggered by Mg2+, membr…
An approach to evaluate the information in chromatographic fingerprints: Application to the optimisation of the extraction and conservation condition…
2015
A new approach is reported for high-performance liquid chromatography to measure the level of information in fingerprints. For this purpose, the concept of peak prominence, which is the protruding part of each visible peak with regard to the valleys that delimit it, was used. The peaks in the fingerprints are ranked according to the areas of the peak prominences, and a threshold is established to discriminate between the significant peaks and those that are irreproducible. The approach was applied to evaluate the impact of several extraction conditions (solvent nature and composition, time and temperature of the treatment, amount of sample, and time and temperature of conservation of the ex…
Evaluation of dynamic microbial communities in a styrene-degrading biotrickling filter using 16S rDNA tag pyrosequencing and denaturing gradient gel …
2014
Accurately characterizing microbial communities within bioreactors undergoing dynamic operating conditions is an essential first step towards understanding the relationship between microbial community structure and bioreactor performance. A detailed assessment of the changes in microbial populations within a styrene-degrading biotrickling filter was carried out using samples collected at multiple time points ranging from 21 to 155 days of biotrickling filter operation. Examination of microbial populations was conducted by 16S rDNA tag pyrosequencing and denaturing gradient gel electrophoresis (DGGE). Validation of pyrosequencing results was performed by quantitative polymerase chain reactio…
Solvent selection in liquid chromatography
2017
Many solvents and additives are used to prepare mobile phases in liquid chromatography (LC). Also, mixtures of solvents at different ratios are used to modify the mobile-phase properties. This can make solvent selection for method development a puzzling task, unless suitable guidelines are followed. This chapter summarizes the most common strategies used by skilled chromatographers in reversed-phase, normal-phase, and hydrophilic interaction LC. These are based on considerations about the global polarity of solutes, stationary phase, and mobile phase, which determine the elution strength, and on the particular profile of the contributions of intermolecular interactions to the global polarit…