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301.
Fernández LE Verón MG Varetti EL 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2004,60(1-2):405-411
Force fields and vibrational wavenumbers were calculated for the molecules SO2X2 (X=F, Cl, Br) using DFT techniques. The previously available experimental data and assignments for SO2F2 and SO2Cl2 were compared with the theoretical results and revised, and new low temperature infrared and Raman data were obtained for SO2Cl2. These data were subsequently used in the definition of scaled quantum mechanics force fields for such molecules. Adjusted wavenumbers were also predicted for the still unknown SO2Br2. A comparison is made with results published for the VO2X2- anions. 相似文献
302.
Freedberg DI Venable RM Rossi A Bull TE Pastor RW 《Journal of the American Chemical Society》2004,126(33):10478-10484
The HNCO NMR pulse sequence was applied to three selectively labeled (15)N and (13)C isotopic homologues of the peptide Ac-WAAAH(AAARA)(3)A-NH(2) to probe directly for hydrogen bonds between residues 8 and 11 (characteristic of a 3(10)-helix), 8 and 12 (alpha-helix), and 8 and 13 (pi-helix). The experiments demonstrate conclusively, and in agreement with circular dichroism studies, that the center of the peptide is alpha-helical; there is no discernible 3(10)- or pi-helix at these specific positions. Molecular dynamics simulations of the preceding peptide and Ac-(AAAAK)(3)A-NH(2) in water using the potential energy parameter set CHARMM22/CMAP correctly yield an alpha-helix, in contrast to simulations with the set CHARMM22, which result in a pi-helix. 相似文献
303.
García-Orozco I López-Cortés JG Ortega-Alfaro MC Toscano RA Penieres-Carrillo G Alvarez-Toledano C 《Inorganic chemistry》2004,43(26):8572-8576
The paper describes the synthesis and structural characterization of four novel copper(I) complexes [CuL(PPh(3))(2)] (L = 3-hydroxy-3-(p-R-phenyl)-2-propenedithioate). In addition, a tautomeric equilibrium in solution was found and Hammett correlations with (13)C NMR parameters were studied. The structure of one complex was fully established by X-ray diffraction analysis. 相似文献
304.
Hein A Tsolakidou A Iliopoulos I Mommsen H Buxeda i Garrigós J Montana G Kilikoglou V 《The Analyst》2002,127(4):542-553
Chemical analysis is a well-established procedure for the provenancing of archaeological ceramics. Various analytical techniques are routinely used and large amounts of data have been accumulated so far in data banks. However, in order to exchange results obtained by different laboratories, the respective analytical procedures need to be tested in terms of their inter-comparability. In this study, the schemes of analysis used in four laboratories that are involved in archaeological pottery studies on a routine basis were compared. The techniques investigated were neutron activation analysis (NAA), X-ray fluorescence analysis (XRF), inductively coupled plasma optical emission spectrometry (ICP-OES) and inductively coupled plasma mass spectrometry (ICP-MS). For this comparison series of measurements on different geological standard reference materials (SRM) were carried out and the results were statistically evaluated. An attempt was also made towards the establishment of calibration factors between pairs of analytical setups in order to smooth the systematic differences among the results. 相似文献
305.
Ramiro Pino Olivier Bokanowski Eduardo V. Ludeña Roberto López Boada 《Theoretical chemistry accounts》2007,118(3):557-561
Bearing in mind the insight into the Hohenberg–Kohn theorem for Coulomb systems provided recently by Kryachko (Int J Quantum
Chem 103:818, 2005), we present a re-statement of this theorem through an elaboration on Lieb’s proof as well as an extension
of this theorem to finite subspaces.
Contribution to the Serafin Fraga Memorial Issue. 相似文献
306.
All complexes of the series [MO2L2]+ (M=Tc, Re; L=ethylenediamine (en), 1,3-diaminopropane (1,3-dap)) have been synthesized and their chemical reactivities investigated. The following properties were studied: stability of the aqueous solutions at different pH values, substitution kinetics, lipophilicity and protein binding. The complexes show very similar reactivity in aqueous solution. From a radiopharmaceutical point of view, no significant difference in their in vivo behavior is expected. 相似文献
307.
L. Barral J. Cano A. J. López J. López P. Nogueira C. Ramírez 《Journal of Thermal Analysis and Calorimetry》1996,47(3):791-797
The diffusive and dynamic mechanical behavior of the DGEBA/1,3-BAC epoxy resin system was studied during water absorption. The diffusion of water was investigated at 100% relative humidity, by immersion of specimens in water at 60, 80 and 100°C. In all absorption experiments, water diffusion followed Fick's law. Diffusion coefficients and saturated water concentrations are given for these temperatures. The activation energy for diffusion was determined from the relationship between the diffusion coefficient and the reciprocal of the absolute temperature. The value obtained was 31.2 kJ mol–1. Dynamic mechanical analysis of samples immersed in 100°C water and with various water contents showed both a shift of Tg, defined by thetan peak, to lower temperatures and a slight decrease in the dynamic modulus in the presence of water. These effects are probably a result of plasticization.This work was supported by the Xunta de Galicia through grant XUGA-17201A92. 相似文献
308.
José I. Concepción Cosme G. Francisco Rosendo Hernández José A. Salazar Ernesto Suárez 《Tetrahedron letters》1984,25(18):1953-1956
Photolysis of several hydroxy compounds in presence of iodosobenzene diacetate and iodine leads to alkoxy radical derivatives which undergo intramolecular hydrogen abstraction to produce cyclic ethers in good yield. 相似文献
309.
Calorimetry has been used in the investigations of calcium aluminate materials produced as a binder for aluminate-corundum
composites of high refractoriness. The kinetics and of hydration process was thus characterized and the optimum compositions
of initial binders and cement-corundum refractory filler blends could be selected for further tests. The acceleration of heat
evolution - the shortening of so-called induction period and relatively high heat output in the presence of corundum was observed.
It means the acceleration of hydration process, that is early crystallisation of hydration products and subsequent further
dissolution of initial anhydrous aluminate phases. In the presence of fine grained corundum particles these phenomena should
be attributed to the nucleating effect of fine corundum particles.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
310.