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61.
A. M. Astakhov A. D. Vasiliev M. S. Molokeev L. A. Kruglyakova A. M. Sirotinin R. S. Stepanov 《Journal of Structural Chemistry》2004,45(3):537-540
The structure of 5-nitraminotetrazole sodium salt sesquihydrate was determined by X-ray diffraction. The crystals are monoclinic, space group P21/c;a = 3.551(1) Å, b = 21.834(4) Å, c = 9.075(2) Å; = 110.68(3)°; V = 658.3(2) Å3; Z = 4; calc = 1.807 g/cm3. The anion is planar and has an intramolecular hydrogen bond. The negative charge of the anion is localized on one of the oxygens of the nitro group. The sodium cation (c.n.6) is coordinated by three oxygen atoms of different anions and three oxygens of crystallization water. One of the crystallization water molecules is disordered in the unit cell. The anions are hydrogen-bonded with each other and with crystallization water molecules.Original Russian Text Copyright © 2004 by A. M. Astakhov, A. D. Vasiliev, M. S. Molokeev, L. A. Kruglyakova, A. M. Sirotinin, and R. S. StepanovTranslated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 3, pp. 562–565, May–June 2004. 相似文献
62.
Structures with AIB2? and BaAl4?type Units. I The Compounds Sr4Pd5P5 and Sr2Pd3P3 Sr4Pd5P5 (Cmcm, a = 4.177(1) Å, b = 31.377(5) Å, c = 8.581(2) Å, Z = 4) und Sr2 Pd3P3(Pmmm, a = 4.199(1) Å, b = 4.212(1) Å, c = 34.227(4) Å, Z = 4) have been prepared by heating the elements. Both structures contain exclusively units characteristic for the AIB2? and BaAl4?type. The ratio between isolated P-atoms and P2?pairs is interpreted with an ionic splitting of the formulas. 相似文献
63.
von Niessen Wolfgang Cederbaum Lorenz S. Kraemer Wolfgang P. 《Theoretical chemistry accounts》1977,44(1):85-93
The vertical valence ionization potentials of cyclopropane, ethylene oxide and ethylene imine are calculated by a many-body Green's function method. For C3H6 the ordering of the ionization potentials is 2e(), 1e(), 2a1(), 1a2(), 1e(). The assignment of the 2a1 and the 1a2 ionization potentials which has been controversial is thus clarified. The ordering is in agreement with the result obtained via Koopmans' theorem. For ethylene oxide and ethylene imine Koopmans' theorem fails in predicting the correct order of ionic states. For C2H4O the ordering of the ionization potentials is 2b
1(), 4a
1, 1a
2(), 2b
2,3a
1, 1b
1(), 1b
2, 2a
1 and for C2H5N 6a, 5a, 3a, 2a, 4a, 3a, 1a, 2a. The agreement of the computed ionization potentials with the experimental values is very satisfactory. 相似文献
64.
Bruce R. McGarvey 《Coordination chemistry reviews》1998,170(1):75-92
Using a newly proposed approach involving an internally consistent set of equations, the ligand field parameters Δ/ξ, V/ξ and k are obtained from literature values of the g matrix for strong field d5 systems of various conformations in which |Δ/ξ|≤10. Qualitative analysis of the observed results is done using the Angular Overlap Model, AOM. 相似文献
65.
G.B. Song C.Q. Han J.K. Liang Q.L. Liu F.S. Liu G.H. Rao 《Journal of solid state chemistry》2004,177(7):2394-2403
The subsolidus phase relations of the PrOx-CaO-CuO pseudo-ternary system sintered at 950-1000°C have been investigated by X-ray powder diffraction. In this system, there exist one compound Ca10Pr4Cu24O41, one Ca2Pr2Cu5O10-based solid solution, seven three-phase regions and two two-phase regions. The crystal structures of Ca10Pr4Cu24O41 and Ca2Pr2Cu5O10-based solid solution have been determined. Compound Ca10Pr4Cu24O41 crystallizes in an orthorhombic cell with space group D2h20−Cccm, Z=4. Its lattice parameters are a=11.278(2) Å, b=12.448(3) Å and c=27.486(8) Å. The crystal structure of Ca2Pr2Cu5O10-based solid solution is an incommensurate phase based on the orthorhombic NaCuO2 type subcell. The lattice parameters of the subcell of the Ca2.4Pr1.6Cu5O10 are a0=2.8246(7) Å, b0=6.3693(5) Å, c0=10.679(1) Å, and those of the orthorhombic superstructure are with a=5a0, b=b0, c=5c0. The Ca2.4Pr1.6Cu5O10 structure can also be determined by using a monoclinic supercell with space group C2h5−P21/c, Z=4, a=5a0, b=b0, and β=104.79(1)° or 136.60(1)°, V=5a0b0c0. 相似文献
66.
羧甲基壳聚糖/聚乙烯醇/甘油环氧树脂蛇笼型复合螯合膜的制备及对金属离子的吸附性能 总被引:4,自引:0,他引:4
以交联甘油环氧树脂交联的聚乙烯醇(PVA)为笼树脂,羧甲基壳聚糖(CCTS)为蛇树脂制备了具有蛇笼结构的复合螯合膜,研究了其对Cu^2 、Ni^2 、Pb^2 、Fe^3 、Zn^2 ,Hg”^2 、Cd^2 等金属离子的吸附性能,研究表明,该树脂对Cu^2 、Ni^2 、Pb^2 有较好的吸附性能,其中PVA是对Cu^2 的吸附的主要贡献者,而CCTS则是在对Ni^2 的吸附中起主要作用。该树脂可以用于含Cu^2 废水的处理。 相似文献
67.
Ohshima H 《Journal of colloid and interface science》2003,260(2):339-343
A set of coupled equations is given which determines the distributions of the electric potential and counterions in a system of two interacting identical ion-penetrable membranes of thickness d at separation h immersed in a salt-free medium containing only counterions. The solution to these coupled equations also gives the electrostatic repulsive force between the membranes. It is shown that the interaction force remains finite at h-->0, unlike the case of the interaction between two planar charged surfaces (d-->0), and that the interaction force becomes independent of the membrane fixed charge and membrane thickness d at very large h. Finally, an approximate single transcendental equation giving the solution to the coupled equations is derived. 相似文献
68.
N‐Methyl β‐amino acids are generally required for application in the synthesis of potentially bioactive modified peptides and other oligomers. Previous work highlighted the reductive cleavage of 1,3‐oxazolidin‐5‐ones to synthesise N‐methyl α‐amino acids. Starting from α‐amino acids, two approaches were used to prepare the corresponding N‐methyl β‐amino acids. First, α‐amino acids were converted to N‐methyl α‐amino acids by the so‐called ‘1,3‐oxazolidin‐5‐one strategy’, and these were then homologated by the Arndt–Eistert procedure to afford N‐protected N‐methyl β‐amino acids derived from the 20 common α‐amino acids. These compounds were prepared in yields of 23–57% (relative to N‐methyl α‐amino acid). In a second approach, twelve N‐protected α‐amino acids could be directly homologated by the Arndt–Eistert procedure, and the resulting β‐amino acids were converted to the 1,3‐oxazinan‐6‐ones in 30–45% yield. Finally, reductive cleavage afforded the desired N‐methyl β‐amino acids in 41–63% yield. One sterically congested β‐amino acid, 3‐methyl‐3‐aminobutanoic acid, did give a high yield (95%) of the 1,3‐oxazinan‐6‐one ( 65 ), and subsequent reductive cleavage gave the corresponding AIBN‐derived N‐methyl β‐amino acid 61 in 71% yield (Scheme 2). Thus, our protocols allow the ready preparation of all N‐methyl β‐amino acids derived from the 20 proteinogenic α‐amino acids. 相似文献
69.
The co-adsorption of organic molecules: acetone, formaldehyde, ethene and acetylene together with NO on the same Cu+ site in zeolite CuZSM-5 was investigated by DFT calculations. The aim of this study was to follow the effect of NO on activation of multiple bonds in organic molecules and the effect of organic molecules on the activation of NO bond. The extent of activation of CO, CC, CC as well as of NO bonds was characterized by the result of calculation as the elongation of the multiple bonds, decrease of bond order as the decrease of stretching frequency, while population analysis gave information on the mechanism of activation. It has been found that the presence of NO co-adsorbed on the same Cu+ site as organic molecule resulted in more effective activation of CO bond in acetone and formaldehyde, but resulted in a less effective activation of CC and CC bond in ethane and acetylene. On the other hand, the presence of organic molecule resulted in more effective activation of NO bond (more important bond weakening) in NO molecule. The most significant NO bond weakening took place if NO was co-adsorbed with acetone or formaldehyde. Both acetone and formaldehyde transmit the most negative charge to the Cu+-zeolite system if adsorbed “solo” in Cu-zeolite. This negative charge may be next transmitted to antibonding NO orbitals resulting in so important NO bond weakening. 相似文献
70.
Michael Stoukides 《Research on Chemical Intermediates》2006,32(3):187-204
Solid electrolyte membrane reactors (SEMRs) have been used to both study and influence catalytic reaction rates. Methane coupling
is the reaction most thoroughly and intensively studied in these membrane reactors. In the last 20 years, oxygen ion (O2−), proton (H+) and mixed (O2−-e−, H+-e−) conducting membranes have been tested in order to maximize the conversion of methane to C2 compounds. The present review contains the fundamental operating principles of the various SEMR types and their applications
in this reaction. The difficulties that should be overcome in order to promote this SEMR process to an industrial scale are
discussed. 相似文献