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A theoretical and experimental study of the NMR spectra of 4,5,6,7‐tetrafluorobenzazoles with special stress on PCM calculations of chemical shifts
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Ibon Alkorta José Elguero Marta Pérez‐Torralba Concepción López Rosa M. Claramunt 《Magnetic resonance in chemistry : MRC》2015,53(5):353-362
The chemical shifts and several 19F–19F, 13C–19F and 1H–19F spin‐spin coupling constants (SSCSs) of eight 4,5,6,7‐tetraflurobenzazoles (three benzimidazoles, three benzimidazolinones and two indazoles) have been determined. The chemical shifts were discussed using gauge including atomic orbital‐density functional theory calculations taking into account solvent effects (polarizable continuum model) and, for the solid state, hydrogen bonds (clusters up to three molecules). Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
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David Ruiz Carlos Torralba Jesús Puchades Marco Iván Olivé Calzada Verónica Pomar Susana Polo Pedro Llovera Vicente Fuster Francisco Magraner 《Journal of Electrostatics》2009,67(2-3):496-500
Nowadays the electrical activity measured in tall objects has been widely characterized, but the collected data of lightning rods installed in buildings do not amount to enough to obtain reliable statistics. The measures stored at relatively few points are not representative of the different types of installations. Furthermore, the protection model applied for lightning air terminal installations is based on theoretical models. This paper describes the design of a micro-station to measure some lightning parameters in real lightning air terminal installations correlated to the nature of emplacement instead of triggering lightning or choosing points with a high number of lightning impacts. 相似文献
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The current study focuses on the status of automation and mechanization in spectroscopy for analytical chemistry publications compiled during the period 1980–2006, in Analytical Abstracts. Flow injection analysis (FIA), sequential injection analysis (SIA), multicommutation, and monosegmented and segmented flow strategies were considered. For assessing the evolution of scientific productivity, the total number of publications concerned with the different methodologies was evaluated. In order to provide a picture of the state of the art of this field, the most important journals, the most active authors, and the most productive countries in the field of automation were evaluated in the period of the first years of this century. 相似文献
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Marta Pérez Torralba Dionisia Sanz Rosa M. Claramunt Ibon Alkorta Christophe Dardonville José Elguero 《Tetrahedron》2018,74(29):3937-3942
Two samples of fosfomycin salts, the calcium and the disodium ones, were used to record their NMR spectra both in solution and in the solid state. The existence of fosfomycin in a neutral and two ionized structures (mono and dianion) was considered to interpret the spectra that were solved using the GIAO calculated chemical shifts of the minimum energy conformations. Although the starting materials were dianions, the spectra in solution show the presence of monoanions. 相似文献
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Conservative methods for the Toda lattice equations 总被引:1,自引:0,他引:1
We are concerned with the numerical integration of the Todalattice equations by using different conservative methods. Numericalexperiments suggest that the global error for isospectral schemesdecreases exponentially with time but it is almost constantfor either symplectic or more general integrators. We providea theoretical explanation for these experimental findings. 相似文献
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