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1.
Dr. Antonio M. Rodríguez Dr. Pilar Prieto Prof. Antonio de la Hoz Prof. Ángel Díaz-Ortiz D. Raúl Martín Prof. José I. García 《ChemistryOpen》2015,4(3):308-317
The aim of this work was to determine the parameters that have decisive roles in microwave-assisted reactions and to develop a model, using computational chemistry, to predict a priori the type of reactions that can be improved under microwaves. For this purpose, a computational study was carried out on a variety of reactions, which have been reported to be improved under microwave irradiation. This comprises six types of reactions. The outcomes obtained in this study indicate that the most influential parameters are activation energy, enthalpy, and the polarity of all the species that participate. In addition to this, in most cases, slower reacting systems observe a much greater improvement under microwave irradiation. Furthermore, for these reactions, the presence of a polar component in the reaction (solvent, reagent, susceptor, etc.) is necessary for strong coupling with the electromagnetic radiation. We also quantified that an activation energy of 20–30 kcal mol−1 and a polarity (μ) between 7–20 D of the species involved in the process is required to obtain significant improvements under microwave irradiation. 相似文献
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We consider a system of multicolour disordered lattice gas, following closely the (monocolour) introduced by Faggionato and Martinelli(3,4). We study the projection on the monocolour system and we derive an estimate of the closeness between grand canonical and canonical Gibbs measures.
AMS Classification: Primary: 60K35, 82C20, 82C22 相似文献
4.
Jérôme Le NôtreAna Acosta Martinez Pierre H DixneufChristian Bruneau 《Tetrahedron》2003,59(47):9425-9432
Enyne rearrangement of silylated modified terpenoids has been used as the key step for the synthesis of new terpenes and terpenoids. The catalytic system generated in situ from [RuCl2(p-cymene]2, 1,3-bis(mesityl)imidazolinium chloride and cesium carbonate is able to perform the transformation of silylated 1,7-enynes into cyclic siloxanes. Selective cleavage of the silicon-carbon and silicon-oxygen bonds by simple reactions has been performed to afford new terpenes and terpenoids by formal addition of a C5 unit. 相似文献
5.
Joaquin Barbera Anne-Marie Levelut Mercedes Marcos Pilar Romero Jose Luis Serrano 《Liquid crystals》1991,10(1):119-126
We present a comparative study of various metallomesogenic complexes, using X-ray diffraction methods. For a given ligand linked to different metal atoms (Cu, Ni, VO), the nature of this central atom influences mainly the magnetic susceptibilities of the mesophases. With different ligands, which keep the close neighbourhood of the metal atom unchanged, the apparent length of the mesogenic unit is longer for short ligands than for longer ones. This unexpected behaviour is qualitatively well explained by taking into account the global shape of the different complexes. 相似文献
6.
Automatic detection and identification of shocks in Gaussian state‐space models: a Bayesian approach
An automatic monitoring and intervention algorithm that permits the supervision of very general aspects in an univariate linear Gaussian state–space model is proposed. The algorithm makes use of a model comparison and selection approach within a Bayesian framework. In addition, this algorithm incorporates the possibility of eliminating earlier interventions when subsequent evidence against them comes to light. Finally, the procedure is illustrated with two empirical examples taken from the literature. Copyright © 2005 John Wiley & Sons, Ltd. 相似文献
7.
Juan F García-Reyes Pilar Ortega-Barrales Antonio Molina-Díaz 《Analytical sciences》2007,23(4):423-428
A combined approach based on solid-phase optosensing and multicommutation principles has been applied to develop a method for the simultaneous analysis of two pharmaceuticals (naproxen and salicylic acid) in biological fluids. The multicommuted flow-through optosensor was based on direct native fluorescence measurements of both analgesics using a non-polar sorbent (C18 silica gel) as a solid sensing zone. The flow system was controlled by Java-written home-made software and designed using three-way solenoid valves for an independent automated manipulation of sample and carrier solutions. Using an optimized sampling time, the method was calibrated in the range of 1 - 25 and 5 - 200 ng mL(-1). The obtained detection limits were 0.3 and 1.3 ng mL(-1) for naproxen and salicylic acid, respectively, with RSD (%) values of better than 2% for both analytes. The proposed methodology was successfully applied to urine, serum and pharmaceutical preparations. Recovery percentages ranging from 96.1 to 104% were obtained for both analytes. 相似文献
8.
T. Martinez M. Navarrete L. Cabrera F. Juárez A. Ramos K. Vazquez 《Journal of Radioanalytical and Nuclear Chemistry》2007,273(3):569-572
Nine brands of tobacco cigarettes manufactured and distributed in the Mexican market were analyzed by γ-spectrometry to certify
their non-artificial radioactive contamination. Since natural occurring radioactive materials (NORM) 40K, 232Th, 235U, and 239U (and decay products from the latter three nuclides) are the main sources for human radiation exposure, the aim of this work
was to determine the activity of 40K and potassium concentration. Averages of 40K and potassium concentration were of 1.29±0.18 Bq·g−1, and 4.0±0.57%. The annual dose equivalents to the whole body from ingestion and inhalation of 26 Bq 40K were 0.23 μSv and 15.8 μSv, respectively. The corresponding 50 years committed dose equivalents was 0.23 μSv. The total
committed dose to the lungs due to inhalation of 40K in tobacco was 16 μSv. Potassium concentrations obtained in this work were in the same range of those obtained by INAA,
so showing that the used technique is acute, reproducible, and accessible to laboratories equipped with low background scintillation
detectors. 相似文献
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