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941.
Patrizia Calaminici Victor D. Domínguez-Soria Gerald Geudtner Elizabeth Hernández-Marín Andreas M. Köster 《Theoretical chemistry accounts》2006,115(4):221-226
The parallelization of the three-center electron repulsion integrals arising from the variational fitting of the Coulomb potential
is presented. A scheme for dynamical load balancing of the corresponding loop structure is discussed. The implementation in
the density functional theory program deMon using the message passing interface is described. The efficiency of the parallelization
is analyzed by selected benchmark calculations 相似文献
942.
Melinda Fekete Pál Kolonits Ngo Thi Hien Lajos Novák 《Central European Journal of Chemistry》2005,3(4):792-802
New tryptamine 5, 7 and β-carboline derivatives 3 were preparated by palladium-catalyzed coupling reaction of 5-bromotryptamine 1 with aryl boronic acids.
Dedicated to Professor András Lipták on his 70th birthday. 相似文献
943.
C.?GarciaEmail author A.?Durán R.?Moreno 《Journal of Sol-Gel Science and Technology》2005,34(3):211-217
Functional coatings incorporating different types of particles developed by the sol–gel method have been proposed in the last few years for diverse applications. This work focuses on the preparation of homogeneous coatings prepared from stable suspensions with 10 wt% of glass and glass ceramic particles in a hybrid organic–inorganic solution as dispersing media. For this purpose, the pH was shifted up to 6–7 by adding tetrapropylammonium hydroxide (TPAH) which behaves as a cationic surfactant being probably adsorbed on the particles surface, while the sol maintains stable. Rheological measurements were performed to study the stability of the suspensions prepared at different conditions such as the kind and concentration of dispersant and the pH conditions. After sintering at 450∘C/30 min, coatings around 2 μ m in thickness were obtained. 相似文献
944.
Summary An X-ray diffraction method was used to study the structures of montmorillonites, the surfaces of which were covered to a systematically increasing extent with hexadecylpyridinium (HDP) cations. It was found that, depending on the degree of cover of the surface, the HDP cations form a mono- or bimolecular layer in the interlayer space. A detailed investigation was made of the selective sorption of binary mixtures on montmorillonite and on HDP-montmorillonites with different surface coverages. The adsorption excess isotherms were determined, as were the adsorption capacities from analysis of the isotherms, and also the equivalent specific surface areas.It was established that from benzene-n-heptane mixtures the benzene is adsorbed only on the external surface of montmorillonite, while in the case of organocomplexes it causes moderate disaggregation.From benzene, alcohols with different numbers of carbon atoms are also preferentially adsorbed on the internal surfaces of montmorillonite; with the rise in the number of carbon atoms, the extent of interlamellar adsorption decreases. In the case of HDP-montmorillonites in methanol-benzene mixtures, the adsorption capacity exhibits a monotonous increase with the degree of organopbility in the range under consideration. In the event of optimum organophility the disaggregation of the organocomplex is complete, and the equivalent specific surface area is 764-778 m2 · g–1. The swelling of the organocomplex, which can be characterized by X-ray diffraction measurement, is in close correlation with the interlamellar liquid adsorption. The results show modification of the surface of montmorillonite with HDP cations fundamentally determines the nature and extent of the selective liquid adsorption.
With 14 figures and 4 tables 相似文献
Zusammenfassung Die Struktur von mit Hexadecyl-pyridinium(HDP)-Kationen im systematisch gesteigerten Maße bedeckten Montmorilloniten wurde mit der Röntgendiffraktions-Methode untersucht. Es wurde festgestellt, daß die HDP-Kationen, von der Bedeckung der Oberfläche abhängend, im Schichtzwischenraum eine mono- bzw. bimolekulare Schicht bilden. Die selektive Sorption binärer Gemische wurde an Montmorilloniten und an HDP-Montmorilloniten verschiedener Bedeckung eingehend untersucht. Es wurden die Adsorptionsisothermen von Flüssigkeitsgemischen und aus deren Analyse die Adsorptionskapazitäten und die äquivalenten spezifischen Oberflächen bestimmt.Es wurde festgestellt, daß aus Benzol-n-Heptan-Gemischen das Benzol nur an der äußeren Montmorillonite-Oberfläche adsorbiert wird, während es bei Organokomplexen eine mäßige Desaggregation verursacht. Die Adsorption von Alkoholen verschiedener Kohlenstoffzahl aus Benzol erscheint auch an inneren Montmorillonit-Oberflächen bevorzugt; mit zunehmender Kohlenstoffzahl nimmt das Ausmaß der interlamellaren Adsorption ab. Bei HDP-Montmorilloniten zeigt die Adsorptionskapazität aus Methanol-Benzol-Gemischen mit zunehmender Organophilität im untersuchten Gebiet eine monotone Steigerung. Im Falle optimaler Organophilität ist die Desaggregation vollständig, die äquivalente spezifische Oberfläche beträgt 764-778 m2/g. Die durch Röntgenn-diffraktionsmessung charakterisierbare Quellung des Organokomplexes steht mit der interlamellaren Flüssig-keitsadsorption in engern Zusammenhang. Unsere Ergebnisse zeigen, daß Charakter und Ausmaß der selektiven Flüssigkeitsadsorption durch die Modifizierung der Montmorillonit-Oberfläche mit HDP-Kationen grundlegend verändert wird.
With 14 figures and 4 tables 相似文献
945.
Cimpeanu V Parvulescu VI Amorós P Beltrán D Thompson JM Hardacre C 《Chemistry (Weinheim an der Bergstrasse, Germany)》2004,10(18):4640-4646
Heterogeneous catalytic oxidation of a series of thioethers (2-thiomethylpyrimidine, 2-thiomethyl-4,6-dimethyl-pyrimidine, 2-thiobenzylpyrimidine, 2-thiobenzyl-4,6-dimethylpyrimidine, thioanisole, and n-heptyl methyl sulfide) was performed in ionic liquids by using MCM-41 and UVM-type mesoporous catalysts containing Ti, or Ti and Ge. A range of triflate, tetrafluoroborate, trifluoroacetate, lactate and bis(trifluoromethanesulfonyl)imide-based ionic liquids were used. The oxidations were carried out by using anhydrous hydrogen peroxide or the urea-hydrogen peroxide adduct and showed that ionic liquids are very effective solvents, achieving greater reactivity and selectivity than reactions performed in dioxane. The effects of halide and acid impurities on the reactions were also investigated. Recycling experiments on catalysts were carried out in order to evaluate Ti leaching and its effect on activity and selectivity. 相似文献
946.
Pilar Jiménez Maria Victoria Roux JiŘi Kulhánek Otto Exner 《Structural chemistry》1996,7(5-6):375-381
The energy of combustion of 2,5-dimethoxybenzoic acid has been determined using a static bomb calorimeter. The vapor pressures of the compound have been measured over a 18 K temperature interval by the Knudsen effusion technique. Heat capacity measurements betweenT=270 K andT=338 K were carried out by DSC. From these experimental results the standard molar enthalpies of combustion, sublimation, and formation in the crystalline and gaseous state at the temperature 298.15 K have been derived. With this compound, the series of mono- and dimethoxy-benzoic acids have been completed. Theirf H
m
o
values were expressed by an additive relationship, taking into account the number of methoxy groups and the number of all 1,2 interactions: an accuracy of 3.3 kJ·mol–1 was achieved. In an alternative approach the substituent effect of the methoxy groups was evaluated within the framework of isodesmic reactions. The effect of disubstitution was referred to mono derivatives and the excess energy—the so-called buttressing effect—was evaluated (2–24 kJ· mol–1 for individual bis derivatives). These values were explained in terms of the conformation of the methoxy group around the Car-O bond. 相似文献
947.
Marta Sánchez-Cabezudo Margarita G. Prolongo Catalina Salom Rosa M. Masegosa 《Journal of Thermal Analysis and Calorimetry》2006,86(3):699-705
The cure kinetics
and morphology of diglycidyl ether of bisphenol A (DGEBA) modified with polyvinyl
acetate (PVAc) using diaminodiphenylmethane (DDM) as hardener were investigated
through differential scanning calorimetry (DSC) and environmental scanning
electron microscopy (ESEM). Isothermal curing measurements were carried out
at 150, 120 and 80°C. The kinetic parameters were obtained using the general
autocatalytic chemically controlled model. The comparison of the kinetic data
indicates that the presence of PVAc does not change the autocatalytic nature
of the cure reaction. Two T
g’s
were observed in the fully cured samples of the modified systems. ESEM micrographies
confirm the biphasic morphology. 相似文献
948.
The complexation equilibria between Ni(II) and Zn(II) metal ions with 3-(1-naphthyl)-2-mercaptopropenoic acid (H2NMP) were studied by glass electrode potentiometry, at 25 °C and 1.0 mol·dm–3 in NaClO4 as constant ionic medium in 50% (v/v) water-ethanol solutions. Formation constants for the complexes Ni(NMP), Ni(NMP)
2
2–
, Zn(NMP) and Zn(NMP)
2
2–
, refined by the MINIGLASS program, are reported. 相似文献
949.
P. Kowalczyk S. Milošević G. Pichler 《Zeitschrift für Physik D Atoms, Molecules and Clusters》1989,11(3):213-217
We have measured the effect of potassium vapour pressure within the heat-pipe oven on the shape of the 23 ∏ g ?13∑ u + fluorescence induced by collision energy transfer from theC 1∏ u state which was optically excited by the 457.9 nm argon-ion laser line. The estimated cross section of that process is 300 Å2. The simulation of the diffuse band shape indicates a non-thermalised vibrational distribution in the 23 ∏ g state. 相似文献
950.
M. J. Medina Hernández S. Sagrado Vives M. C. García Alvarez-Coque 《Mikrochimica acta》1992,108(3-6):293-298
Automation by flow injection analysis with Spectrophotometric detection of the determination of total amino acids and proteins witho-phthalaldehyde is not straightforward. The use of spectrophotometry, instead of spectrofluorimetry, and of N-acetyl-L-cysteine, instead of the conventional mercaptoethanol is advantageous because of the lower variability of absorptivities with respect to fluorescence yields, and the larger stability of the derivatives. Under adequate working conditions and with leucine as reference, the procedure can be used for the evaluation of total amino acids. A similar procedure is proposed for the analysis of proteins in a sample. Limits of detection are 1 × 10–5
M for amino acids, and 1 × 10–6
M for proteins, respectively. 相似文献