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861.
Claiser N Souhassou M Lecomte C Gillon B Carbonera C Caneschi A Dei A Gatteschi D Bencini A Pontillon Y Lelièvre-Berna E 《The journal of physical chemistry. B》2005,109(7):2723-2732
High-resolution X-ray diffraction and polarized neutron diffraction experiments have been performed on the Y-semiquinonate complex, Y(HBPz3)2(DTBSQ), in order to determine the charge and spin densities in the paramagnetic ground state, S = (1/2). The aim of these combined studies is to bring new insights to the antiferromagnetic coupling mechanism between the semiquinonate radical and the rare earth ion in the isomorphous Gd(HBPz3)2(DTBSQ) complex. The experimental charge density at 106 K yields detailed information about the bonding between the Y3+ ion and the semiquinonate ligand; the topological charge of the yttrium atom indicates a transfer of about 1.5 electrons from the radical toward the Y3+ ion in the complex, in agreement with DFT calculations. The electron density deformation map reveals well-resolved oxygen lone pairs with one lobe polarized toward the yttrium atom. The determination of the induced spin density at 1.9 K under an applied magnetic field of 9.5 T permits the visualization of the delocalized magnetic orbital of the radical throughout the entire molecule. The spin is mainly distributed on the oxygen atoms [O1 (0.12(1) mu B), O2(0.11(1) mu B)] and the carbon atoms [C21 (0.24(1) mu B), C22(0.20(1) mu B), C24(0.16(1) mu B), C25(0.12(1) mu B)] of the carbonyl ring. A significant spin delocalization on the yttrium site of 0.08(2) mu B is observed, proving that a direct overlap with the radical magnetic orbital can occur at the rare earth site and lead to antiferromagnetic coupling. The DFT calculations are in good quantitative agreement with the experimental charge density results, but they underestimate the spin delocalization of the oxygen toward the yttrium and the carbon atoms of the carbonyl ring. 相似文献
862.
863.
T. T. Kucherenko P. V. Muzyka É. B. Rusanov A. N. Chernega V. A. Kovtunenko A. K. Tyltin F. S. Babichev 《Chemistry of Heterocyclic Compounds》1992,28(5):515-518
An unusual path for the reaction of 2-aryl-1-dimethylamino-2H-isoindoles with N-R-maleimides, leading to the imides of l,2-dihydronaphthalene-2,3-dicarboxylic adds, was established by x-ray crystallographic analysis.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 5, pp. 614–618, May, 1992 相似文献
864.
A. N. Nesmeyanov I. B. Zlotina M. A. Khomutov I. F. Leshcheva N. E. Kolobova K. N. Anisimov 《Russian Chemical Bulletin》1977,26(3):642-643
Conclusions The cis-trans isomers of the vinylic fluorine substitution product were isolated and characterized when Na[5-C5H5Fe(CO)2] is reacted with ethyl perfluoromethacrylate.Deceased.The authors express their gratitude to E. M. Rokhlin and U. Utebaev for supplying the ethyl perfluoromethacrylate.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 3, pp. 705–706, March, 1977. 相似文献
865.
866.
867.
868.
Zhang X Grimes BA Wang JC Lacki KM Liapis AI 《Journal of colloid and interface science》2004,273(1):22-38
In this work, an analysis of the parametric sensitivity of the overshoot in the concentration of the adsorbate in the adsorbed phase, which occurs under certain conditions during an ion-exchange adsorption process, is presented and used to suggest practical implications of the concentration overshoot phenomenon on operational policies and configurations of chromatographic columns and finite bath adsorption systems. The results presented in this work demonstrate and explain how the development of an overshoot in the concentration of the adsorbate in the adsorbed phase could be enhanced or suppressed by (i) varying the diffusion coefficient, D3, of the adsorbate relative to the diffusion coefficients, D1 and D2, of the cations and anions, respectively, of the background/buffer electrolyte, (ii) altering the initial surface charge density, delta0, of the charged adsorbent particles, (iii) varying the Debye length, lambda, and (iv) changing the initial concentration, Cd3(0), of the adsorbate in the bulk liquid of the finite bath. The influence of the pH and ionic strength, Iinfinity, of the liquid solution on the development of an overshoot in the concentration of the adsorbate in the adsorbed phase is also presented and discussed through the relationships of these parameters to delta0 and lambda, respectively. Furthermore, a detailed explanation of the effects of each parameter on the interplay between the diffusive and electrophoretic molar fluxes, as well as on the structure and functioning of the electrical double layer, which are responsible for the concentration overshoot phenomenon, is presented. 相似文献
869.
870.