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11.
Cu4O12 Groups Built of Square Planar CuO4 Polygones in the Barium Vanadyl Oxocuprate(II) Phosphate Ba(VO)Cu4(PO4)4 Single crystals of Ba(VO)Cu4(PO4)4 have been prepared by solid state reactions just below the melting points of the reaction mixtures of BaP2O6, Cu3(PO4)2, CuO, V2O5 and V2O3 in evacuated closed quartz glas tubes. The compound crystallizes with tetragonal symmetry, Space group D? P4212, a = 9.560(2), c = 7.160(2) Å, Z = 2. Special and new features of the crystal structure are to each other isolated Cu4O12 and (VO)(PO4)4 groups. The crystal chemistry of the Cu4O12 groups is discussed with respect to other compounds containing out of plane connected square planar MO4 polygones. 相似文献
12.
Two New Metatitanates with Five-coordinated Titanium: CsNaTiO3 and RbNaTiO3 [1] The new oxides CsNaTiO3 (I) and RbNaTiO3 (II) are obtained by heating well grounded mixtures of the binary oxides in Ni-tubes as colourless platelike crystals. I: CsO0.56, NaO0.48 and TiO2, Cs:Na:Ti = 1.1:1.1:1.0; 600°C, 61 d as well as CsO0.97, NaO0.48 and Ti2O3, Cs:Na:Ti = 1.5:3.0:1.0; 760°C, 27 d. II: RbO0.52, NaO0.48 and TiO2, Rb:Na:Ti = 1.1:1.1:1.0; 750°C, 14 d as well as RbO0.98, NaO0.48 and Ti2O3, Rb:Na:Ti = 1.5:3.1:1.0; 760°C, 27 d. CsNaTiO3 (orthorhombic, Cmcm) is nearly isostructural with KNaTiO3 [2]; a = 601.4(1) pm, b = 1 120.3(1) pm, c = 563.4(1) pm (Guinier-Simon-Data, Z = 4). RbNaTiO3 (monoclinic, C2/c) is isostructural with KNaTiO3; a = 590.3(1) pm, b = 1 098.4(1) pm, c = 555.1(0) pm, β = 92.15° (Guinier-Simon-Data, Z = 4). Both structures are determined by using four-circle diffractometer data (CsNaTiO3: Siemens AED2, 2 896Io(hkl), MoKα , R = 2.4%, Rw = 2.3%; RbNaTiO3: Philips PW 1 100, 2 743Io(hkl), AgKα , R = 9.9%, Rw = 8.9%; additional data see text). The Madelung Part of Lattice Energy (MAPLE), Effective Coordination Numbers (ECoN), Mean Fictive Ionic Radii (MEFIR) and the Charge Distribution in Solids are calculated and discussed. 相似文献
13.
Guido Barone Giuseppina Castronuovo Vittorio Crescenzi Vittorio Elia Eugenio Rizzo 《Journal of solution chemistry》1978,7(3):179-192
In order to clarify some aspects of the hydrophobic interactions, the enthalpies of dilution of monoethylurea, 1,3-dimethylurea,
and 1,3-diethylurea have been determined calorimetrically at 25°C. The calorimetric data, expressed in terms of excess enthalpy,
permit the evaluation of the pair and triplet interaction coefficients. The analyses of these and of the analogous coefficientsg
xx andg
xxx, derived from osmotic data, indicate a driving force favorable to the interactions among the hydrated solute molecules. Nevertheless,
the positive values of theh
xx andh
xxx coefficients seem to suggest that the source of the effect is a rearrangement of the water molecules rather than a direct
association of the solute molecules. There are evidences of a strict correlation between the enthalpic and the entropic effects.
Preliminary data were presented at the International Conferences on Chemical Thermodynamics at Baden (1973) and Montpellier
(1975). The experimental part was carried out at the Istituto Chimico of the University of Trieste.
To whom correspondence should be addressed. 相似文献
14.
On BaTiVO4 and SrTiVO4 BaTiVO4 and SrTiVO4 were prepared in closed systems by solid state reactions. They crystallize with orthorhombic symmetry (BaTiVO4: space group D-Pmnb; a = 5.889; b = 7.889; c ?10.397 Å; Z = 4; SrTiVO4: space group D-P21,21,21,21; a = 5.855; b = 7.572; c = 10.012 Å; Z = 4) and belong to β-K2SO4-type. The ordered occupation of point positions by Ba2+ and Tl+ as well as the decrease in symmetry of SrTiVO4 are discussed. 相似文献
15.
J. Mogyoródi 《Periodica Mathematica Hungarica》1977,8(3-4):275-279
16.
The auxiliary functions $Q_{nn'}^{q}(p,pt)$ and $G_{-nn'}^{q}(p_{a},p,pt)$ which are used in our previous paper [Guseinov, I. I.; Mamedov, B. A. Int J Quantum Chem 2001, 81, 117] for the computation of multicenter electron‐repulsion integrals over Slater‐type orbitals (STOs) are discussed in detail, and the method is given for their numerical computation. The present method is suitable for all values of the parameters pa, p, and pt. Three‐ and four‐center electron‐repulsion integrals are calculated for extremely large quantum numbers using relations for auxiliary functions obtained in this paper. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001 相似文献
17.
The mercury perrhenates with the empirical formulas HgReO4 and Hg2ReO5 were prepared by annealing powdered mixtures of mercury(II)oxide and mercury(II)metaperrhenate Hg(ReO4)2 in sealed silica tubes. Their crystal structures were determined from single-crystal X-ray data. HgReO4 crystallizes dimeric with nearly linear O3Re? O? Hg? Hg? O? ReO3 molecular units and Hg2ReO5 has a solid state structure, where Hg(I) and Hg(II) together with oxygen atoms form 14-membered rings, which are condensed to two-dimensionally infinite polycationic nets of composition (Hg22+ · 2 HgO)n. These nets are separated from each other by tetrahedral ReO4? anions. 相似文献
18.
Branko Stanovnik Uroš Urleb Miha Tišler 《Monatshefte für Chemie / Chemical Monthly》1987,118(5):601-606
An unequivocal synthesis of 5-chloro-7-methyl- (8) and 7-methyl-1,2,4-triazolo[1,5-a]pyrimidine (10) from 2-amino-4-chloro-6-methylpyrimidine (5) through the corresponding amidine6 and formamide oxime7 was developed. It was unambigously shown by comparison of the chemical shifts and the magnitude of coupling constants that the compounds obtained by condensation of 3-amino-1,2,4-triazole (12) and ethyl acetoacetate (13) and some further transformations are isomeric 5-methyl substituted 1,2,4-triazolo[1,5-a]pyrimidines1,9, and11.
Eine eindeutige Synthese einiger substituierter 1,2,4-Triazolo[1,5-a]pyrimidine
Zusammenfassung Es wurde ein eindeutiger Syntheseweg für 5-Chlor-7-methyl- (8) und 7-Methyl-1,2,4-triazolo[1,5-a]pyrimidin (10) ausgehend von 2-Amino-4-chlor-6-methylpyrimidin (5) über das entsprechende Amidin6 und das Formamidoxim7 entwickelt. Durch Vergleich von chemischen Verschiebungen und Kopplungskonstanten konnte eindeutig gezeigt werden, daß die Verbindungen, die bei der Kondensation von 3-Amino-1,2,4-triazol (12) and Ethylacetoacetat (13), sowie einige weitere Transformationsprodukte, isomere 5-Methylsubstituierte 1,2,4-Triazolo[1,5-a]pyrimidine sind (1,9,11).相似文献
19.
Shinsaku Fujita 《Theoretical chemistry accounts》1990,78(1):45-63
Summary A coset representation (G(/G
i
)), which is defined algebraically by a coset decomposition of a finite groupG by its subgroupG
i
, is shown to be a method for the decomposition of a regular body into its point group orbits. This proof also shows that each member of theG(/G
i
) orbit belongs to theG
i
site-symmetry. In addition, a general equation concerning the multiplicities of such coset representations is derived and shown to involve Brester's equations and thek-value equations of framework groups as special cases. The relationship of the coset representation and the site-symmetry affords a general procedure for obtaining symmetry adapted functions. 相似文献
20.
Mohamed Habibullah S. K. Katti 《Annals of the Institute of Statistical Mathematics》1991,43(2):391-404
In maximizing a non-linear function G(), it is well known that the steepest descent method has a slow convergence rate. Here we propose a systematic procedure to obtain a 1–1 transformation on the variables , so that in the space of the transformed variables, the steepest descent method produces the solution faster. The final solution in the original space is obtained by taking the inverse transformation. We apply the procedure in maximizing the likelihood functions of some generalized distributions which are widely used in modeling count data. It was shown that for these distributions, the steepest descent method via transformations produced the solutions very fast. It is also observed that the proposed procedure can be used to expedite the convergence rate of the first derivative based algorithms, such as Polak-Ribiere, Fletcher and Reeves conjugate gradient methods as well. 相似文献