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991.
Spin density redistribution between the paramagnetic centers Cu2+, N-O, and N’-O’ of bischelate complexes CuL2 of the copper ion with enaminoketone 3-imidazoline nitroxides (L) are investigated using an ab initio RHF (restricted Hartree-Fock)
approach. The most important channels of unpaired electron delocalization over the systems of π- and Σ-bonds in such complexes
are revealed. The conformation dependence of spin density localized on paramagnetic centers and delocalized due to a distortion
of the structure of the environment of the Cu2+ ion from square planar to tetrahedral is analyzed and explained.
Translated fromZhurnal Strukturnoi Khimii, Vol. 38, No. 5, pp. 840–849, September-October, 1997. 相似文献
992.
Radionuclide X-ray fluorescence analysis was used for the determination of Cr, Fe, Cu, Zn and Pb in industrial wastewaters (from surface treatment of metals and glasses) after precipitation of determined elements by 8-hydroxyquinoline. 相似文献
993.
Coupling of gradient capillary electrochromatography (gradient CEC) and capillary zone electrophoresis (CZE) with nuclear magnetic resonance spectroscopy (NMR) was performed using a recently developed capillary NMR interface. This technique was applied for the analysis of pharmaceuticals and food. An analgesic was investigated using isocratic and gradient continuous-flow CEC-NMR. Comparison of the results demonstrated the superiority of gradient CEC over isocratic CEC. Aspartame and caffeine, both ingredients of soft beverages, were separated and analyzed by continuous flow CZE-NMR. The order of elution could be reversed by altering the pH. This reversal led to an increased sample concentration in the NMR detection cell, thus allowing the acquisition of a totally correlated spectroscopy (TOCSY) two-dimensional (2-D) spectrum of the synthetic peptide aspartame. 相似文献
994.
A simple and novel method was developed to successfully synthesize N-succinyl-O-carboxymethylchitosan (NSOCMCS) using N-acylation of chitosan with succinic anhydride. The NSOCMCS structure was characterized by Fourier transform infrared and
1H nuclear magnetic resonance. The aggregation behaviors of NSOCMCS were studied using fluorescence spectroscopy, dynamic light
scattering, and atomic force microscopy techniques. The critical aggregation concentration of NSOCMCS in water was determined
to be 0.2–0.3 mg/ml. The apparent hydrodynamic radium of an NSOCMCS aggregate was dependent on the concentration. The aggregates
demonstrated a much swollen association conformation in aqueous solution. The possible aggregation mechanisms for the NSOCMCS
in water are discussed. Moreover, a driving force to form an open aggregation morphology was revealed in this study. Aggregation
behaviors are important physicochemical properties of NSOCMCS, which impact the potential application in the biomedical field. 相似文献
995.
I. K. Battisha A. El Beyally S. Abd El Mongy A. M. Nahrawi 《Journal of Sol-Gel Science and Technology》2007,41(2):129-137
Structural characteristics of pure silica gel (silica-xerogel, SiO2) and silica gel doped with some rare earth elements (REEs) such as, praseodymium Pr3+, and Europium Eu3+, Erbium Er3+ and Holmium Ho3+ ions, with different concentrations ranging from 1 up to 6%, in the form of monolith materials were prepared by sol-gel technique,
Using tetra-ethoxysilane as precursor materials, which are of particular interest for sol-gel integrated optics applications.
Some structural features of sol-gel derived monolith are analyzed, namely the structure of nano-particle momolith samples,
based on X-ray diffraction (XRD) and Fourier Transform Infrared (FTIR). We show that the XRD spectra of α-crystobalite are
obtained for the pure samples at 1100°C and even by doping with the four REEs ions. 相似文献
996.
997.
998.
Björn O. Roos Valera Veryazov Per-Olof Widmark 《Theoretical chemistry accounts》2004,111(2-6):345-351
New basis sets of the atomic natural orbital (ANO) type have been developed for the atoms Li–Fr and Be–Ra. The ANOs have been obtained from the average density matrix of the ground states and the lowest excited states of the atom, the positive ion, and the dimer at its equilibirium geometry. Scalar realtivisitc effects are included through the use of a Douglas–Kroll Hamiltonian. Multiconfigurational wave functions have been used with dynamic correlation included using second-order perturbation theory (CASSCF/CASPT2). The basis sets are applied in calculations of the ground-state potentials for the dimers. Computed bond energies are accurate to within 0.05 eV for the alkaline dimers and 0.02 eV for the alkaline-earth dimers (except for Be2).Acknowledgments.ensp;B.O.R. would like to express his gratitude to Prof. Jacopo Tomasi for all the inspiration that his scientific work has given him through the years and continues to do in particular through the work on solvent effects on molecular properties. This work has been supported by a grant from the Swedish Science Research Council, VR.Contribution to the Jacopo Tomasi Honorary Issue 相似文献
999.
Torsten Küppers Martin Köckerling Prof. Dr. Helge Willner Prof. Dr. 《无机化学与普通化学杂志》2007,633(2):280-284
The new tetracyanoborate K[B(CN)4]·CH3CN was synthesized by dissolution of the solvent‐free K[B(CN)4] in acetonitrile and subsequent careful crystallization. The crystal structure has been determined by single‐crystal X‐ray diffraction. It crystallizes in the orthorhombic space group P212121 with Z = 4. Some comparisons with related structures are made, and the vibrational spectrum is discussed. 相似文献
1000.
An immobiline DryStrip application method enabling high-capacity two-dimensional gel electrophoresis 总被引:5,自引:0,他引:5
Sabounchi-Schütt F Aström J Olsson I Eklund A Grunewald J Bjellqvist B 《Electrophoresis》2000,21(17):3649-3656
In the field of proteomics the need to detect low-abundance cellular components, such as regulatory proteins, is of critical importance. Two-dimensional polyacrylamide gel electrophoresis (2-D PAGE) is one of the most commonly used separation tools for these biological investigations. In this paper we report an alternative micropreparative 2-D PAGE sample application method, called the "paper bridge loading" method. This method makes it possible to apply a larger sample volume to commercially available immobilized pH gradient (IPG) strips. The Vh products required for focusing are only marginally longer than those used in analytical experiments. The method was compared to traditional cup loading and in-gel rehydration. With 18 cm long narrow-range Immobiline DryStrip pH 4.5-5.5, the "paper bridge" method allowed the application of 10 mg human plasma proteins compared to 3 mg with traditional loading methods. The corresponding figures using Escherichia coli sample was found to be 6 mg and less than 2 mg, respectively. The paper bridge method also showed the best results in terms of spot resolution and separation of high molecular weight proteins. 相似文献