Search results for "Partition"
showing 10 items of 411 documents
Extraction of the fluoride-, chloride- and bromide complexes of the elements Nb, Ta, Pa, and 105 into aliphatic amines
1998
Abstract Previous studies of the halide complex formation of element 105 in HCl–HF mixtures and extractions into triisooctyl amine (TIOA) have been performed with the Automated Rapid Chemistry Apparatus, ARCA II. Element 105 was shown to be absorbed on the column from 12 M HCl–0.02 M HF together with its lighter homologues Nb, Ta and the pseudohomologue Pa. In elutions with 10 M HCl–0.025 M HF, 4 M HCl–0.02 M HF, and 0.5 M HCl–0.01 M HF, the extraction sequence Ta>Nb>105>Pa was observed and element 105 behaved very differently from its closest homologue Ta. As it is not possible within reasonable effort to model the many presumably mixed fluoride–chloride complexes involved in these studies…
Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit
2012
Abstract The solvent dependence of harmonic and anharmonic vibrational wavenumbers of water, formaldehyde and formamide was studied using the B3LYP method. The results obtained with the hierarchy of Jensen's polarization-consistent basis sets were fitted with two-parameter formula toward the B3LYP Kohn–Sham complete basis set (CBS) limit. Anharmonic corrections have been obtained by a second order perturbation treatment (VPT2) and vibrational configuration interaction (VCI) method. The solvent environment was treated according to the self-consistent reaction field polarizable continuum model (SCRF PCM) approach.
Calculation of organic solvent–water partition coefficients of iron–sulfur protein models
2002
Abstract A method is presented that permits semiquantitative estimation of the partitioning of many solutes between many pairs of media. As an example, the organic solvent–water partition coefficients P are calculated. The only needed parameters are the dielectric constant and molecular volume of the organic solvent. Fe 4 S 4 Cys n models of high-potential FeS proteins are studied. The Gibbs free energies of solvation and partition coefficients for Fe 4 S 4 Cys n are calculated. The organic solvent–water partition coefficients for 1-octanol P o , cyclohexane P ch and chloroform P cf decrease 4.41, 6.22 and 4.60 log units per cysteine (Cys) ligand, respectively. P o results are compared with…
Influence of ground tire rubber on the transient loading response of a peat biofilter
2010
Abstract The effect of using ground tire rubber (GTR) as an adsorptive material in the removal of a 2:1:1 weight mixture of n-butyl acetate, toluene and m-xylene by using a peat biofilter under different intermittent conditions was investigated. The performance of two identical size biofilters, one packed with fibrous peat alone and the other with a 3:1 (vol) fibrous peat and GTR mixture, was examined for a period of four months. Partition coefficients of both materials were measured. Values of 53, 118 and 402 L kg −1 were determined for n-butyl acetate, toluene and m-xylene in peat, respectively; and values of 40, 609 and 3035 L kg −1 were measured for the same compounds in GTR. Intermitte…
Influence of template basicity and hydrophobicity on the molecular recognition properties of molecularly imprinted polymers
1996
Abstract Triazine herbicides were used as model templates for a basic study of the molecular recognition process in imprinted polymers. Five structurally related triazine herbicides (atrazine, ametryn, cyanazine, prometryn and terbutylazine) that differ in basicity and hydrophobicity were imprinted. Chromatographic evaluation of the resulting materials in an aqueous-poor mobile phase showed that the selectivity for the template increased with its Bronsted basicity whereas it did not correlate with template hydrophobicity. Thus, the highest and lowest affinity and selectivity for the template was observed using the ametryn-imprinted (p K a =4.1) and the cyanazine-imprinted polymers (p K a =1…
Interaction of polyelectrolytes with oppositely charged micelles studied by fluorescence and liquid chromatography
2005
It is studied by spectrofluorimetry the association of ionized cationic micelles (cetyltrimethylammonium bromide, CTAB) with oppositely charged polyelectrolyte [sodium poly(styrenesulfonate), PSSNa]. CTAB provokes a change in the fluorescence intensity emitted by PSSNa. The investigated surfactants form micelle-like aggregates before critical micellar concentration (CMC). Two approaches (binding and partition equilibrium) are used to obtain the association constant, KA, number of CTAB molecules in a binding site, N, and apparent partition coefficient, Γ. Analysis of the parameters as a function of polymer concentration and ionic strength μ is performed. The effect of μ shows an enhancement …
Separation Efficiency of Two SEC Packings: Comparison of Chromatographic, Thermodynamic, and Fractal Parameters
2004
Abstract The size‐exclusion chromatographic (SEC), thermodynamic, and fractal behavior of two organic packings, named TSK‐Gel HHR and TSK‐Gel HXL, has been compared in order to assess their separation efficiency. The different experimental elution trends of five solvent/polymer systems have been evidenced through the universal calibration curves, and the existence of secondary mechanisms (such as adsorption) has been quantified by the chromatographic partition coefficient K p. From a thermodynamic point of view, the swelling and crosslinking degrees have been evaluated and compared in the two gels assayed. Moreover, the values of some fractal parameters (fractal dimension of the surface and…
Liquid chromatographic procedure for the evaluation of β-blockers in pharmaceuticals using hybrid micellar mobile phases
1997
Abstract A reversed-phase chromatographic procedure with a micellar eluent is proposed for the determination of several β-blockers (acebutolol, atenolol, carteolol, celiprolol, labetalol, metoprolol, nadolol, oxprenolol, propranolol, and timolol) in pharmaceutical formulations (tablets, capsules, and ophthalamic solutions). A study is shown on the chromatographic behaviour of these drugs with mobile phases containing sodium dodecyl sulphate (0.075–0.15 M ) and propanol (0–15%, v/v), at different pH values (3–7). The excellent correlation between log of the octanol-water partition coefficient and log of capacity factor, for the ten drugs in mobile phases of SDS and propanol, suggested that t…
Quantitative structure-retention and retention-activity relationships of beta-blocking agents by micellar liquid chromatography.
2001
Abstract Sixteen β-blocking agents (acebutolol, alprenolol, atenolol, bisoprolol, carteolol, celiprolol, esmolol, labetalol, metoprolol, nadolol, oxprenolol, pindolol, practolol, propranolol, sotalol and timolol) showing a large range of hydrophobicity (octanol–water partition coefficients, log P between −0.026 and 2.81) were subjected to micellar liquid chromatography with sodium dodecyl sulfate as micelle forming agent, and n-propanol as organic modifier. The correlation between log P and the retention factor extrapolated to a mobile phase free of micelles and organic modifier was investigated. The use of an interpolated retention factor or the retention factor for specific individual exp…
Porous fractal gels: secondary effects in SEC
1992
Abstract The fractal nature of porous silica gels, Spherosil XOA 200 and of a Lichrospher mixture, has been tested through size exclusion chromatography of polystyrene in pure and mixed eluents. Fractal parameters, D f and L , depend on eluent with D f values close to 2.0 for Spherosil and higher than 2.0 for Lichrospher. D f and L changes with eluent have been related to secondary separation effects and partition and adsorption contributions have been evaluated.