A new alpha-Keggin type polyoxometalate coordinated to four silver complex moieties: {PW9V3O40[Ag(2,2 '-bipy)](2)[Ag-2(2,2 '-bipy)(3)](2)}

A new polyoxometalate derivative {PW9V3O40[Ag(2,2'-bipy)](2)[Ag-2(2,2'-bipy)(3)](2)} 1 has been hydrothermally synthesized and structurally characterized by the single crystal X-ray diffraction. X-Ray analysis showed that both [Ag(2,2'-bipy)](+) and [Ag-2(2,2'-bipy)(3)](2+) units are supported on the alpha-Keggin polyoxoanion [PW9V3O40](6-) via the surface bridging oxygen atoms. 1 represents the first alpha-Keggin type polyoxoanion coordinated with four transition metal complex moieties, which further acts as a neutral molecular units for the construction of an interesting three-dimensional supramolecular framework.

Synthesis, photophysical properties, and theoretical studies on pyrrole-containing bromo Re(I) complex

Two bromo rhenium(I) carbonyl complexes with the formula of [Re(CO)(3)(L)Br], where L = 1,10-phenanthroline (Phen-Re) and 5-(1H-pyrrol-1-yl)-1,10-phenanthroline (Pyph-Re), were successfully synthesized with the aim to analyze the effect of the pyrrole (Py) moiety on the photophysical properties of Pyph-Re. It was found that the triplet metal-to-ligand charge-transfer d pi (Re) --> pi*(N-N) emission of Phen-Re and Pyph-Re centered at ca. 527 nm with the luminescence quantum yield (LQY) of 0.015 and ca. 578 nm with the LQY of 0.011, respectively. At the same time, the geometrical structures of the ground state and the absorption spectral properties of Phen-Re and Pyph-Re were also calculated with the 6-31G* basis set employed on C, H, N, O, and Br atoms, and LANL2DZ adopted on Re atom.

Studies on the organometallic palladium coordinated carbosillane liquid crystalline dendrimer

A novel complex - palladium-coordinated ate-type liquid crystalline dendrimer was synthesized by a divergent approach, The product showed liquid crystalline properties from 115 degrees C to 187 degrees C, and it belonged to dinuclear species, containing two palladium centers linked by two bridging Cl, each palladium atom completes its coordinations with N atom and a sigma bond to an ortho-carbon in the phenyl ring. The microanalytical values obtained for the product are in agreement with those of compound containing ligand, palladium:and chlorine in a molar ratio of 1 : 1 : 1 and 12 palladium atoms for every scaffold.

Synthesis of the first mono(cyclopentadienyl)lanthanide Schiff base complex bearing C-2-symmetric tetradentate ligand: crystal structure of [(eta(5)-C5H5)Yb(mu-OC20H20N2O)](2)(mu-THF)(THF)

Reaction of YbCl3 with 3 equimolar CpNa (Cp = cyclopentadienide) in THF, followed by treatment with trans-(+/-)-N,N'-bis(salicylidene)-1,2-cyclohexanediamine led to the isolation of first mono(cyclopentadienyl) lanthanide Schiff base complex, [(eta(5)-C5H5)Yb(mu-OC20H20N2O)](2) (mu-THF)(THF) (1). The molecular structure of 1 shows that it is a dimer in which the two [(eta(5)-C5H5)Yb(mu-OC20H20N2O)] units connecting via a bridging THF oxygen and two bridging oxygen atoms from Schiff base ligands. (C) 1998 Elsevier Science S.A.

Generation of chiral bis(cyclopentadienyl)neodymium Schiff base complex bearing internal C-C bond formation and hydrogen transfer

NdCl3 reacts with excess CpNa (Cp=Cyclopentadienyl) in THF, followed by sequent treatment with (S)-(+)-N-(1-phenylethyl)salicylideneamine led to the formation of title compound, [GRAPHICS] The X-ray structure determination shows that it is a dimer with internal C-C bond formation and hydrogen transfer between one of Cp ring and the C=N bond of Schiff base ligand. (C) 1997 Elsevier Science S.A.

SYNTHESIS AND X-RAY CRYSTAL-STRUCTURE OF THE SM-YLIDE COMPLEX, [(C5H5)3SMCH2P(ME)PH2]

The interaction of (C5H5)2SmCl.LiCl with one equivalent of Li[(CH2)(CH2) PPh2] in refluxing tetrahydrofuran gives the yellow complex [(C5H5)3SmCH2P (Me)Ph2] in 30% yield. The compound has been fully characterized by analytical, spectroscopic and X-ray diffraction methods.

MOSSBAUER-EFFECT STUDIES OF THE DIMER OF A BIMETALLIC EU-AL COMPLEX

Mossbauer spectra of the dimer of a bimetallic Eu-Al complex, [(CF3COO)3EuHAl(C2H5)2 . 2 THF]2 are measured at different temperatures (81 to 166 K) and some Mossbauer parameters, such as isomer shift, electric quadrupole splitting and asymmetric parameter, are derived from the experimental spectra. The Debye temperature of the compound determined by a Debye model is 128 K. The results indicate that europium in the organo-europium compound is trivalent and that a bridging hydrogen atom between two europium atoms exists in the dimer. The low Debye temperature implies that the weaker binding force between the europium atom and the lattice may be related to the structure and the chemical bonding in the organometallic compound of europium.

SYNTHESIS AND CRYSTAL-STRUCTURE OF THE TRIS(CYCLOPENTADIENYL)PHENYL COMPLEX OF NEODYMIUM, (LI-BULLET-3DME)[(ETA-5-C5H5)3NDC6H5]

(Li.3DME)[eta(5)-C5H5)3NdC6H5], 1 was synthesized by the reaction of NdCl3.2LiCl, 2 equivalents of cyclopentadienylsodium and one equivalent of phenyllithium in THF at -78-degrees-C, and crystallized from THF and DME. The crystal structure of 1 was determined by X-ray diffraction method at -80-degrees-C. The crystal of 1 is triclinic, space group P1BAR with a = 15.752(6), b = 16.232(3), c = 23.038(7) angstrom, alpha = 108.81(2), beta = 93.31(3), gamma = 108.38(2)-degrees, Z = 6 and D = 1.33 g/cm3. Least-squares refinement (5732 observed reflections) led to a final R of 0.053. The complex consists of disconnected ion pairs of (Li.3DME)+ and [(eta(5)-C5H5)3NdC6H5]-. The neodymium atom was connected to three eta(5)-bonded cyclopentadienyls and one sigma-bonded phenyl in a distorted tetrahedral arrangement with Nd-C(sigma-) 2.593(17), 2.613(13) and 2.601(13) angstrom.

SYNTHESIS AND MOLECULAR-STRUCTURE OF THE 5-COORDINATE ZIRCONIUM COMPLEX (CH3C5H4)2ZRCL(ALPHA-C10H7COO)

Bis(methylcyclopentadienyl)chloro(alpha-naphthoyloxy)zirconium, (CH3C5H4)2Zr Cl(alpha-C10H7COO), has been synthesized by the reaction between (MeCp)2ZrCl2 and equimolar sodium alpha-naphthoate in toluene at room temperature. The molecular structure of the title complex was determined by X-ray diffraction. The molecules have a five-coordinate bent metallocene structure in which the alpha-naphthoxyligand is bidentate [Zr-O, 2.317(2), 2.260(2) angstrom]. The remaining distances are [Zr-Cl, 2.521(1) angstrom; Zr-C, 480-2, 565 angstrom; Zr-cent-CH3C5H4 2.217 and 2.230 angstrom].

Complex potentials and singular integral equation for curve crack problem in antiplane elasticity

Four types of the fundamental complex potential in antiplane elasticity are introduced: (a) a point dislocation, (b) a concentrated force, (c) a dislocation doublet and (d) a concentrated force doublet. It is proven that if the axis of the concentrated force doublet is perpendicular to the direction of the dislocation doublet, the relevant complex potentials are equivalent. Using the obtained complex potentials, a singular integral equation for the curve crack problem is introduced. Some particular features of the obtained singular integral equation are discussed, and numerical solutions and examples are given.

Large Eddy Simulation of Complex Turbulent Flows: Physical Aspects and Research Trends

In the current paper, we have primarily addressed one powerful simulation tool developed during the last decades-Large Eddy Simulation (LES), which is most suitable for unsteady three-dimensional complex turbulent flows in industry and natural environment. The main point in LES is that the large-scale motion is resolved while the small-scale motion is modeled or, in geophysical terminology, parameterized. With a view to devising a subgrid-scale(SGS) model of high quality, we have highlighted analyzing physical aspects in scale interaction and-energy transfer such as dissipation, backscatter, local and non-local interaction, anisotropy and resolution requirement. They are the factors responsible for where the advantages and disadvantages in existing SGS models come from. A case study on LES of turbulence in vegetative canopy is presented to illustrate that LES model is more based on physical arguments. Then, varieties of challenging complex turbulent flows in both industry and geophysical fields in the near future-are presented. In conclusion; we may say with confidence that new century shall see the flourish in the research of turbulence with the aid of LES combined with other approaches.

Multiscale Coupling in Complex Mechanical Systems

Multiscale coupling attracts broad interests from mechanics, physics and chemistry to biology. The diversity and coupling of physics at different scales are two essential features of multiscale problems in far-from-equilibrium systems. The two features present fundamental difficulties and are great challenges to multiscale modeling and simulation. The theory of dynamical system and statistical mechanics provide fundamental tools for the multiscale coupling problems. The paper presents some closed multiscale formulations, e.g., the mapping closure approximation, multiscale large-eddy simulation and statistical mesoscopic damage mechanics, for two typical multiscale coupling problems in mechanics, that is, turbulence in fluids and failure in solids. It is pointed that developing a tractable, closed nonequilibrium statistical theory may be an effective approach to deal with the multiscale coupling problems. Some common characteristics of the statistical theory are discussed.