Crystal and molecular structures of 4-substituted 3,4-dihydropyrimidin-2(1H)-ones studied by X-ray and AM1 and B3LYP calculations

(1) C13H13N3O5, Mr = 291.26, P (1) over bar, a = 7.4629(9), b = 7.9203(9), c = 12.126(2) angstrom, alpha = 86.804(5), beta = 78.471(7), gamma = 69.401(8)degrees, V = 657.3(2)angstrom(3), Z = 2, R-1 = 0.0454; (2) C11H12N2O4, Mr=236.23, Pbca, a=7.2713(9), b=14.234(1), c=20.848(3)angstrom, V= 2157.8(4) angstrom(3), Z=8, R-1=0.0504; (3) C13H13N2O3Cl, Mr = 280.70, P2/n, a = 17.344(2), b = 9.237(1), c = 18.398(2) angstrom; beta = 92.61(2)degrees, V = 2944.4(6) angstrom(3), Z = 8, R-1 = 0.0714. The conformational features of three 4-substituted-3-4-dihydropyrimidin-2(1H)-ones were investigated by computational and single crystal X-ray crystallographic studies. The geometries were optimized using semiempirical (AM1) and first principle calculations (B3LYP/6-31G**) methods, the rotational barriers for important functional groups were studied. In all structures the pyrimidinone rings are in a more or less distorted boat conformation. The phenyl and the furane rings are almost perpendicular to the best least-squares plane through the dihydropyrimidinone ring.

Vertex operators and Jordan fields

The construction of Lie algebras in terms of Jordan algebra generators is discussed. The key to the construction is the triality relation already incorporated into matrix products. A generalisation to Kac-Moody algebras in terms of vertex operators is proposed and may provide a clue for the construction of new representations of Kac-Moody algebras in terms of Jordan fields. © 1988.

Vortex lattice and matching fields for a long superconducting wire

We investigate the flux penetration patterns and matching fields of a long cylindrical wire of circular cross section in the presence of an external magnetic field. For this study we write the London theory for a long cylinder both for the mixed and Meissner states, with boundary conditions appropriate for this geometry. Using the Monte Carlo simulated annealing method, the free energy of the mixed state is minimized with respect to the vortex position and we obtain the ground state of the vortex lattice for N=3 up to 18 vortices. The free energy of the Meissner and mixed states provides expressions for the matching fields. We find that, as in the case of samples of different geometry, the finite-size effect provokes a delay on the vortex penetration and a vortex accumulation in the center of the sample. The vortex patterns obtained are in good agreement with experimental results.

Steel bars identification in reinforced concrete structures by using ANN and magnetic fields

This work proposes a methodology for non destructive testing (NDT) of reinforced concrete structures, using superficial magnetic fields and artificial neural networks, in order to identify the size and position of steel bars, embedded into the concrete. For the purposes of this paper, magnetic induction curves were obtained by using a finite element program. Perceptron Multilayered (PML) ANNs, with Levemberg-Marquardt training algorithm were used. The results presented very good agreement with the expect ones, encouraging the development of real systems based upon the proposed methodology.

Crystal and supramolecular structures of dysprosium(III) 2-methoxybenzoate tetrahydrate

The compound dysprosium(III) 2-metoxybenzoate, {[Dy(2-MeO-Bz)2μ-(2-MeO-Bz)(H2O)2]2·4H2O}n (2-MeO-Bz = 2- methoxybenzoate), was synthesized from a reaction mixture containing DyCl3 and Na(2-MeO-Bz), and characterized by single-crystal X-ray diffraction. The molecular structure showed dinuclear units in which each Dy(III) ion is coordinated by nine oxygen atoms. The carboxylato groups are bound to the dysprosium centers in two modes: bidentate chelating and tridentate chelating-bridging. Besides this, the occurrence of hydrogen bonds involving a coordinated water molecule and carboxylato groups leads to the formation of helicoidal chains along the crystal lattice, resulting in a supramolecular one-dimensional polymer. 2008 © The Japan Society for Analytical Chemistry.

Note on the nonuniqueness of the massive Fierz-Pauli theory and spectator fields

It is possible to show that there are three independent families of models describing a massive spin-2 particle via a rank-2 tensor. One of them contains the massive Fierz-Pauli model, the only case described by a symmetric tensor. The three families have different local symmetries in the massless limit and can not be interconnected by any local field redefinition. We show here, however, that they can be related with the help of a decoupled and nondynamic (spectator) field. The spectator field may be either an antisymmetric tensor B μν=-Bνμ, a vector Aμ or a scalar field φ, corresponding to each of the three families. The addition of the extra field allows us to formulate master actions which interpolate between the symmetric Fierz-Pauli theory and the other models. We argue that massive gravity models based on the Fierz-Pauli theory are not expected to be equivalent to possible local self-interacting theories built up on top of the two new families of massive spin-2 models. The approach used here may be useful to investigate dual (nonsymmetric) formulations of higher-spin particles. © 2013 American Physical Society.

Singular Value Decomposition and Ligand Binding Analysis

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Functions and vector fields on C(CPn)-singular manifolds

Let M2n+1 be a C(CPn) -singular manifold. We study functions and vector fields with isolated singularities on M2n+1. A C(CPn) -singular manifold is obtained from a smooth manifold M2n+1 with boundary in the form of a disjoint union of complex projective spaces CPn boolean OR CPn boolean OR ... boolean OR CPn with subsequent capture of a cone over each component of the boundary. Let M2n+1 be a compact C(CPn) -singular manifold with k singular points. The Euler characteristic of M2n+1 is equal to chi(M2n+1) = k(1 - n)/2. Let M2n+1 be a C(CPn)-singular manifold with singular points m(1), ..., m(k). Suppose that, on M2n+1, there exists an almost smooth vector field V (x) with finite number of zeros m(1), ..., m(k), x(1), ..., x(1). Then chi(M2n+1) = Sigma(l)(i=1) ind(x(i)) + Sigma(k)(i=1) ind(m(i)).

Geometrical hypercomplex coupling between electric and gravitational fields

The present work shows a coupling of electrical and gravitational fields through Cauchy-Riemann conditions for quaternions present in a previous paper [1]. It is also obtained an extended version of the Laplace-like equations for quaternions, now written in terms of both electric and gravitational fields.

New phosphinate ligand synthesis and its effect on optical properties of the europium beta-diketonate complex

The synthesis and characterization of a new organic ligand monooctyldiphenylphosphinate (L) is described, as well as a new Eu(3+) diketonate complex [Eu(tta)(3)(L)(2)] (tta = thenoyltrifluoracetone). The ligand (L) was formed by substitution reaction (80% yield) and characterized by uni- and bidimensional (1)H, (13)C and (31)P NMR experiments, to confirm its molecular structure. The coordination of (L) to Eu(3+) in the complex [Eu(tta)(3)(L)(2)] was confirmed by FT-IR spectra. The emission spectra present the same profile when excited in Eu(3+) or in the ligands, suggesting an energy transfer from ligands to Eu(3+) ions. The emission spectra of the precursor [Eu(tta)(3)(H(2)O)(2)], and [Eu(tta)(3)(L(2))] present bands arising from f-f intra-configurational transitions. The only (5)D(0)-(7)F(0) transition shows the presence of at least one site without symmetry center. The FWHM of such transition is 7 cm(-1) and 57 cm(-1) for [Eu(tta)(3)(H(2)O)(2)] and [Eu(tta)(3)(L)(2)] complexes, respectively. This widening is provided by the presence of large groups around Eu(3+) ion. The calculated intensity parameters Omega(2) and Omega(4) show that the interaction features between center-ion and ligand are different; the small value of Omega(4) is related to long range effects of alkyl chain. The Langmuir isotherms of this ligand and complex have been investigated although their hydrolysis in water subphase does not allow stable monolayers. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Crystal, Molecular, and Electronic Structure of 1-Acetyl-indoline and Derivatives

The crystal and molecular structures of the following molecules have been determined: 1-acetyl-indoline, 1-acetyl-5-nitro-indoline, 1-acetyl-5-nitro-7-bromo-indoline, 1-acetyl-5-bromo-7-nitro-indoline, and 1-acetyl-5-bromo-7-nitro-indol. Molecular orbital calculations are performed for these compounds and two related species.

Synthesis and biological evaluation of ternary silver compounds bearing N,N-chelating ligands and thiourea: X-ray structure of [{Ag(bpy) (mu-tu)}(2)](NO3)(2) (bpy=2,2 '-bipyridine; tu = thiourea)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Antitumor and antimycobacterial activities of cyclopalladated complexes: X-ray structure of [Pd(C-2,N-dmba)(Br)(tu)] (dmba = N,N-dimethylbenzylamine, tu = thiourea)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Structure and antimycobacterial activity of the novel organometallic [Pd(C-bzan)(SCN)(dppp)] compound

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Static simulation of bulk and selected surfaces of anatase TiO2

A theoretical investigation has been carried out to characterize bulk and selected surfaces of anatase TiO2. The calculations are performed using a B3LYP hybrid functional and 6-31G basis set within the periodic density functional approximation. Optimization procedures have been employed to determine the equilibrium geometry of the crystal and slab surface models. The compressibility, band structure, and the bulk and surface charge distributions are reported. The surface relative energies are identified to follow the sequence: (001) < (101) < (100) much less than (110) < < < (111), from the most stable surface to the least stable one. Relaxation of (001) and (101) surfaces are moderate, with no displacements exceeding; approximate to0.19 Angstrom. The theoretical results are compared with previous theoretical studies and available experimental data. (C) 2001 Elsevier B.V. B.V. All rights reserved.