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141.
Ramón María Sosa Oscar Nestor Ventura Arno Liberias 《Theoretical chemistry accounts》1980,56(2):157-162
Thecis-trans energy difference of bi-1-cyclopropen-1-yl and the fluorosubstituted derivatives are studied byab initio methods in order to establish the stability of the cis andtrans diene isomers.The results of theab initio method STO-3G points toward thetrans bi-1-cyclopropen-1-yl as the most stable isomer (0.2kcal/mol). The energy of the transition state is about 2.5 kcal/mol above that of thetrans isomer. The electronic transitions of the isomers are also reported.Senior Fullbright-Hays Scholar to Uruguay. 相似文献
142.
Nestor A. Rodios 《Journal of heterocyclic chemistry》1987,24(5):1275-1279
The synthesis of some 4H-v-triazolo[1,5-d] [1,3,4]oxadiazin-4-ones is described. They are prepared by the reaction of the corresponding 1-aroylamino-v-triazole-5-carboxylic acids with thionyl chloride in the presence of pyridine. The spectroscopic data of these new compounds are also reported. 相似文献
143.
Levit R Barrio M Veglio N Tamarit JL Negrier P Pardo LC Sanchez-Marcos J Mondieig D 《The journal of physical chemistry. B》2008,112(44):13916-13922
The experimental phase diagram of the CBrCl3+CBr4 system has been determined by means of X-ray powder diffraction and thermal analysis techniques from 200 K to the liquid state. Before melting, the two components have the same orientationally disordered (OD) face-centered cubic phase, and solid-liquid equilibrium is explained by simple isomorphism. The application of multiple crossed isopolymorphism formalism to the low-temperature solid-solid equilibria has enabled the inference of an OD rhombohedral metastable (at normal pressure) phase for CBr4. Experimental determination of the pressure-volume-temperature and construction of the pressure-temperature phase diagrams for CBr4 reveal the existence of a high-pressure phase, the rhombohedral symmetry of which is inferred by means of the thermodynamic assessment of the experimental phase diagram and demonstrated by means of high-pressure neutron diffraction measurements. The procedure used in this work confirms the connection between the appearance of metastable phases at normal pressure and their existence at high-pressure. 相似文献
144.
In this work we introduce a graph theoretical method to compare MEPs, which is independent of molecular alignment. It is based on the edit distance of weighted rooted trees, which encode the geometrical and topological information of Negative Molecular Isopotential Surfaces. A meaningful chemical classification of a set of 46 molecules with different functional groups was achieved. Structure--activity relationships for the corticosteroid binding affinity (CBG) of 31 steroids by means of hierarchical clustering resulted in a clear partitioning in high, intermediate, and low activity groups, whereas the results from quantitative structure--activity relationships, obtained from a partial least-squares analysis, showed comparable or better cross-validated correlation coefficients than the ones reported for previous methods based solely in the MEP. 相似文献
145.
Nestor J Obiols-Rabasa M Esquena J Solans C Levecke B Booten K Tadros TF 《Journal of colloid and interface science》2008,319(1):152-159
Recently, steric repulsive forces induced by a new graft copolymer surfactant, which is based in inulin (polyfructose), have been described. Previous investigations by atomic force microscopy between solid surfaces covered with adsorbed surfactant indicated strong repulsive forces even at high electrolyte concentration, due to the steric repulsion produced by the surfactant hydration. In the present paper, the colloidal stabilization provided by this surfactant is studied by rheology. The measurements were carried out on sterically stabilized polystyrene (PS) and poly(methyl methacrylate) (PMMA) containing adsorbed surfactant (INUTEC SP1). Steady-state shear stress as a function of shear rate curves was established at various latex volume fractions. The viscosity volume fraction curves were compared with those calculated using the Doughtry-Krieger equation for hard sphere dispersions. From the experimental eta r-phi curves the effective volume fraction of the latex dispersions could be calculated and this was used to determine the adsorbed layer thickness Delta. The value obtained was 9.6 nm, which is in good agreement with that obtained using atomic force microscopy (AFM). Viscoelastic measurements of the various latex dispersions were carried out as a function of applied stress (to obtain the linear viscoelastic region) and frequency. The results showed a change from predominantly viscous to predominantly elastic response at a critical volume fraction (phi c). The effective critical volume fraction, phi eff, was calculated using the adsorbed layer thickness (Delta) obtained from steady-state measurements. For PS latex dispersions phi eff was found to be equal to 0.24 whereas for PMMA phi eff=0.12. These results indicated a much softer interaction between the latex dispersions containing hydrated polyfructose loops and tails when compared with latices containing poly(ethylene oxide) (PEO) layers. The difference could be attributed to the stronger hydration of the polyfructose loops and tails when compared with PEO. This clearly shows the much stronger steric interaction between particles stabilized using hydrophobically modified inulin. 相似文献
146.
Antonio Uris Jose Maria Bravo Vicente Gomez-Lozano Ignacio Guillen Jaime Llinares 《Applied Acoustics》2008,69(10):918-924
In this paper the influence of slits on sound reduction index of double steel frame partitions with and without mineral wool in the cavity was examined. It was shown that the sound insulation of the partition is strongly dependent on the relative position of the slits on each steel frame. As could be expected, the reduction in sound insulation due to slits is lower in partitions without mineral wool in the cavity, since the effect of slits is more important in the case of partitions with high sound insulation. 相似文献
147.
Olatz Zuloaga Nestor Etxebarria Luis A. Fernndez Juan M. Madariaga 《Journal of separation science》2000,23(12):681-687
Optimization of focused microwave (FMW)‐assisted extraction of 4,4′‐DDE, 4,4′‐DDD, and 4,4′‐DDT from soil samples was carried out using central composite designs. All the extracts were analyzed with GC/MS and some of them also with GC/AED using columns of different polarities for each of the techniques. The extraction of the analytes was carried out in two ways: with acetic acid as microwave radiation absorbent solvent and n‐decane to concentrate the analytes and with reagent water and iso‐octane as solvents. In the first case, the influence of the extraction temperature, the extraction time, and the addition of sodium chloride were studied and the optimum conditions for the extraction of 1 g of soil with 5 mL of acetic acid and 2 mL of n‐decane were 1.30 mol L–1 sodium chloride at 98°C for 9.3 min. In the second case, the temperature was kept constant (94°C) and the influence of the concentration of sodium chloride and the extraction time were studied. The optimum conditions were 5 mL of a 2.0 mol L–1 sodium chloride together with 2 mL of iso‐octane for 15 min. The recoveries obtained by water‐FMW extraction were significantly lower than those obtained by the acetic acid‐FMW procedure. These last recoveries were in good agreement with those obtained by closed microwave assisted‐extraction with acetone‐n‐hexane as solvent. 相似文献
148.
O. Zuloaga Nestor Etxebarria Luis A. Fernández Juan M. Madariaga 《Analytical and bioanalytical chemistry》2000,367(8):733-737
The microwave-assisted extraction (MAE), accelerated solvent extraction (ASE) and Soxhlet extraction of two isomers of hexachlorocyclohexane,
α-HCH and γ-HCH, from a polluted landfill soil have been optimized following different experimental designs. In the case
of microwave-assisted extraction, the following variables were considered: pressure, extraction time, microwave power, percentage
of acetone in n-hexane mixture and solvent volume. When ASE extraction was studied the variables were pressure, temperature and extraction
time. Finally, the percentage of acetone in n-hexane mixture and the extraction time were the only variables studied for Soxhlet extraction. The concentrations obtained
by the three extraction techniques were, within their experimental uncertainties, in good agreement. This fact assures the
possibility of using both ASE and MAE techniques in the routine determination of lindane in polluted soils and sediments.
Received: 28 January 2000 / Revised: 28 March 2000 / Accepted: 31 March 2000 相似文献
149.
Olatz Zuloaga Nestor Etxebarria Luis A. Fernndez Juan M. Madariaga 《Trends in analytical chemistry : TRAC》1998,17(10):642-647
The extraction and determination of chlorinated biphenyls (CBs) in soils and solid wastes is an ongoing subject of study. This is an overview article that compares the microwave-assisted extraction (MAE) and accelerated solvent extraction (ASE) techniques. The extraction of CBs by ASE has been optimised taking into account the variation of pressure, temperature and extraction time by means of experimental design and the Simplex approach. The recoveries obtained under the optimum conditions are compared and discussed with those obtained from MAE and Soxhlet extractions. 相似文献
150.
Bassolé IH Lamien-Meda A Bayala B Tirogo S Franz C Novak J Nebié RC Dicko MH 《Molecules (Basel, Switzerland)》2010,15(11):7825-7839
Essential oils from leaves of Lippia multiflora, Mentha x piperita and Ocimum basilicum from Burkina Faso were analysed by GC-FID and GC-MS. Major components were p-cymene, thymol, b-caryophyllene, carvacrol and carvone for L. multiflora, menthol and iso-menthone for M. x piperita and, linalool and eugenol for O. basilicum. The essential oils and their major monoterpene alcohols were tested against nine bacterial strains using the disc diffusion and broth microdilution methods. The essential oils with high phenolic contents were the most effective antimicrobials. The checkerboard method was used to quantify the efficacy of paired combinations of essential oils and their major components. The best synergetic effects among essential oils and major components were obtained with combinations involving O. basilicum essential oil and eugenol, respectively. As phenolic components are characterized by a strong spicy aroma, this study suggests that the selection of certain combinations of EOs could help to reduce the amount of essential oils and consequently reduce any adverse sensory impact in food. 相似文献