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1.
Vladimir A. Basiuk 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》1999,55(14):2771
A set of the semi-empirical methods (PM3, AM1, MNDO and MINDO3) supplied by the HyperChem™ package has been tested to find the best auxiliary tool for the gas chromatography/Fourier transform IR spectroscopy/mass spectrometry identification of nitriles, taking 23 relatively simple nitriles as test compounds. Of the four methods, MNDO can be considered as the most advantageous since: (1) for 17 compounds of 23 tested, the IR spectra simulated by this method best match the experimental spectra (and in additional 3 cases, the results are as good as those obtained by AM1 method); (2) within the range of experimental wavenumbers of 900–3100 cm−1, MNDO provides the best linearity between the calculated and experimental values (with a correlation coefficient of 0.989). A scaling factor of 0.85 can be used to afford better correspondence between the calculated and experimental wavenumbers. A disadvantage of the MINDO simulations is underestimation of νCN (and sometimes νCH) band intensities. 相似文献
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Hoang GT Bourdelle C Garbet X Artaud JF Basiuk V Bucalossi J Clairet F Fenzi-Bonizec C Gil C Ségui JL Travère JM Tsitrone E Vermare L 《Physical review letters》2004,93(13):135003
Steady state full noninductive current tore supra plasmas offer a unique opportunity to study the local parametric dependence of particle pinch velocity, in order to discriminate among different theories. Magnetic field shear is found to generate an inward pinch which is dominant in the gradient region (normalized radius 0.3=r/a=0.6). In contrast, the direction of the pinch in the plasma core (r/a=0.3) is correlated with the electron temperature gradient length. The results are in agreement with both the turbulent theoretical and computational predictions. 相似文献
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Elena V. Basiuk Jacobo Gómez-Lara Vladimir A. Basiuk Rubén Alfredo Toscano 《Journal of chemical crystallography》2000,30(3):199-202
A complex of 5,7-dioxo-1,4,8,11-tetraazacyclotetradecane (dioxocyclam) and 2,6-dihydoxyanthraquinone (anthraflavic acid) has been obtained. The complex (crystals grown from water-ethanol solution) has a stoichiometry dioxocyclam-anthraflavic acid 1:1:5. C31H32N4O8, chemical formula weight 588.61, triclinic, P – 1, a = 10.542(3) Å, b = 11.936(2) Å, c = 12.206(2) Å, = 104.00(1)°, = 92.68(2)°, = 103.64(2)°, V = 1439.4 (5) Å3, Z = 2, Dx = 1.358 g cm–3. Only one of the two amine N-atoms of the macrocycle is protonated due to very weak acidic properties of 2,6-dihydoxyanthraquinone. Due to the rather poor quality of the crystals and structure refinement, reliable determination of H-bonds is complicated. Nevertheless, several types of H-bonding responsible for the formation of a developed supramolecular network can be suggested: between the protonated amino groups and macrocycle's C=O moieties; between non-protonated amino groups and macrocycle's C=O moieties; between protonated and non-protonated amino groups; between the amide NH and C=O groups of anthraflavic acid; and between protonated and deprotonated hydroxy groups of the acid. Two types of anthraflavic components can be distinguished in the lattice: those having a parallel orientation with respect to the macrocyclic fragments and forming hydrogen bonds with the latter, and those lying in an approximately perpendicular plane and not involved in H-bonding with the macrocycles. 相似文献
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Hoang GT Bourdelle C Garbet X Antar G Budny RV Aniel T Basiuk V Becoulet A Devynck P Lasalle J Martin G Saint-Laurent F 《Physical review letters》2000,84(20):4593-4596
Recently, reversed magnetic shear operation was performed using only ion-cyclotron-resonance frequency minority heating (ICRH) during current ramp-up. A wide region of reversed magnetic shear has been obtained. For the first time, an electron internal transport barrier sustained by ICRH is observed, with a dramatical drop of density fluctuations. This barrier was maintained, on the current flat top, for about 2 s. 相似文献
5.
García J Giruzzi G Artaud JF Basiuk V Decker J Imbeaux F Peysson Y Schneider M 《Physical review letters》2008,100(25):255004
Burning tokamak plasmas with internal transport barriers are investigated by means of integrated modeling simulations. The barrier sustainment in steady state, differently from the barrier formation process, is found to be characterized by a critical behavior, and the critical number of the phase transition is determined. Beyond a power threshold, alignment of self-generated and noninductively driven currents occurs and steady state becomes possible. This concept is applied to simulate a steady-state scenario within the specifications of the International Thermonuclear Experimental Reactor. 相似文献
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Contreras-Torres FF Basiuk EV Basiuk VA Meza-Laguna V Gromovoy TY 《The journal of physical chemistry. A》2012,116(6):1663-1676
Nanostructure derivatives of fullerene C(60) are used in emerging applications of composite matrices, including protective and decorative coating, superadsorbent material, thin films, and lightweight high-strength fiber-reinforced materials, etc. In this study, quantum chemical calculations and experimental studies were performed to analyze the derivatives of diamine-fullerene prepared by the gas-phase solvent-free functionalization technique. In particular, the aliphatic 1,8-diamino-octane and the aromatic 1,5-diaminonaphthalene, which are diamines volatile in vacuum, were studied. We addressed two alternative mechanisms of the amination reaction via polyaddition and cross-linking of C(60) with diamines, using the pure GGA BLYP, PW91, and PBE functionals; further validation calculations were performed using the semiempirical dispersion GGA B97-D functional which contains parameters that have been specially adjusted by a more realistic view on dispersion contributions. In addition, we looked for experimental evidence for the covalent functionalization by using laser desorption/ionization time-of-flight mass spectrometry, thermogravimetric analysis, and atomic force microscopy. 相似文献
8.
Elena V. Basiuk Vladimir V. Basiuk Jacobo Gomez-Lara Ruben Alfredo Toscano 《Journal of inclusion phenomena and macrocyclic chemistry》2000,38(1-4):45-56
A bridged high-spin complex,bis-[Ni(II)(rac-5,5,7,l2,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)]-2,5-pyridinedicarboxylate diperchlorate monohydrate has been obtained by reaction of [Ni(II)(rac-5,5,7, 12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)](ClO4)2 and 2,5-pyridinedicarboxylic acid in aqueousalkaline (NH4OH) medium. C39H77Cl2N9Ni2O13, chemical formula weight 1068.42, orthorhombic, P212121, a = 11 .423(3) Å,b = 14.770(6) Å, c = 31.608(7) Å, = = =90.00°, V = 5333(3) Å3, Z = 4, Dcalc = 1.331 g cm-3, calc = 0.869 mm-1, F(000) = 2272, T = 293(2), R = 0.0870 for 2686 observed reflections [I > 2(I)]. The complexincludes two folded [Ni(rac- Me6[14]aneN4)]2+ units havingopposite diastereomeric configuration. They are bridged through a dianion of2,5-pyridinedicarboxylic acid, with one Ni-atom coordinated to the O-atom ofthe 2-carboxylic group and the pyridine N-atom (forming a 5-membered chelatering), and with the second Ni-atom coordinated to both O-atoms of the 5-carboxylic group (forming a 4-membered chelate ring). Hydrogen bonding involving macrocyclic NH groups, both 2- and 5-carboxylic groups, perchlorate anions and water molecules gives rise to the formation of an infinite supramolecular network in the title compound's crystals. 相似文献
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Elena V. Basiuk Vladimir A. Basiuk Rubéen Alfredo Toscano Jacobo Gómez-Lara 《Journal of chemical crystallography》2000,30(5):339-343
A 1:1:2 complex of 1,4,8,11-tetraazacyclotetradecane (cyclam), anthraflavic acid, and water has been obtained and characterized by X-ray diffraction. C24H36N4O6, monoclinic, P21/c, a = 11.966(1) Å, b = 11.570(1) Å, c = 9.604(1) Å, = 107.16(1)°,V = 1270.5(2) Å3, Z = 2. Two of the four N atoms of the macrocyclic ring are protonated, and the corresponding anthraflavic acid exists as a dianion. The following types of H-bonding have been found in this complex: (1) between protonated NH groups of the macrocycle and O atoms of the ionized anthraflavic hydroxyls; (2) between protonated and nonprotonated NH groups of the macrocycle; (3) between the water molecules and O atoms of the ionized anthraflavic hydroxyls. The above interactions give rise to the formation of a 2D-supramolecular network in the cyclam complex; however, the major difference from the azamacrocyclic anthraflavates studied previously is that there is no direct interaction between the anthraflavic anions.Deceased 相似文献