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.

Geometrical Lagrangian for a supersymmetric Yang-Mills theory on the group manifold

Perhaps one of the main features of Einstein's General Theory of Relativity is that spacetime is not flat itself but curved. Nowadays, however, many of the unifying theories like superstrings on even alternative gravity theories such as teleparalell geometric theories assume flat spacetime for their calculations. This article, an extended account of an earlier author's contribution, it is assumed a curved group manifold as a geometrical background from which a Lagrangian for a supersymmetric N = 2, d = 5 Yang-Mills - SYM, N = 2, d = 5 - is built up. The spacetime is a hypersurface embedded in this geometrical scenario, and the geometrical action here obtained can be readily coupled to the five-dimensional supergravity action. The essential idea that underlies this work has its roots in the Einstein-Cartan formulation of gravity and in the 'group manifold approach to gravity and supergravity theories'. The group SYM, N = 2, d = 5, turns out to be the direct product of supergravity and a general gauge group g: G = g circle times <(SU(2, 2/1))over bar>.

Reproductive biology of the southern Brazilian pitviper Bothrops neuwiedi pubescens (Serpentes, Viperidae)

Dissection of 286 specimens of the Bothrops neuwiedi pubescens, combined with data on captive individuals, provided information on the reproductive biology of this viperid snake from southern Brazil. Females attained larger body sizes than males, and reproduction was seasonal with mating taking place in autumn when males were more frequently encountered. Vitellogenesis occurred from summer to spring (January-September), sperm storage during autumn and winter (May-September), ovulation and fertilization in early spring (September), embryonic development during middle spring and summer (October-March), and parturition in the summer (January-March). Embryonic development was estimated to last from three to five months, a shorter time than was previously reported. The number of offspring of Bothrops neuwiedi pubescens born in one litter can vary from four to 25 ((x) over bar = 11). Fecundity is correlated with maternal body size. Neonates measure 17-25 cm SVL. Inferred growth rate of juveniles was low (10 mm/month in first year), with males attaining sexual maturity at about 16 months, but maturity is delayed in females for at least two additional years.

Monitoring process mean and variability with one non-central chi-square chart

Traditionally, an (X) over bar -chart is used to control the process mean and an R-chart to control the process variance. However, these charts are not sensitive to small changes in process parameters. A good alternative to these charts is the exponentially weighted moving average (EWMA) control chart for controlling the process mean and variability, which is very effective in detecting small process disturbances. In this paper, we propose a single chart that is based on the non-central chi-square statistic, which is more effective than the joint (X) over bar and R charts in detecting assignable cause(s) that change the process mean and/or increase variability. It is also shown that the EWMA control chart based on a non-central chi-square statistic is more effective in detecting both increases and decreases in mean and/or variability.

Polymerization of ethylene by the tris(pyrazolyl)borate titanium(IV) compound immobilized on MAO-modified silicas

The immobilization of soluble catalyst {Tp(Ms)}TiCl3 (Tp(Ms*)HB(3-mesityl-pyrazolyl)(2)(5-mesityl-pyrazolyl)(-)) on silica and MAO-modified silicas containing 4.0, 8.0 and 23.0 wt.% Al/SiO2 yields active supported catalysts for ethylene polymerization. Among the supported catalysts studied by XRF spectroscopy, higher titanium content was obtained using MAO-modified silica containing 8.0 wt.% Al/SiO2 as support. For the ethylene polymerization reactions carried out in hexane at 60degreesC using a combination of triisobutylaluminum (TiBA) and methylaluminoxane (MAO) (1:1), the activities varied between 24.4 and 113.5 kg of PE/mol [Ti] h. The highest activity is reached using MAO-modified silica containing 4.0 wt.% Al/SiO2 as support. The viscosity-average molecular weights ((M) over bar (v)) of the PE's produced with the supported catalysts varying from 1.44 to 9.94 x 10(5) g/mol with melting temperatures in the range of 125-140degreesC. The use of other Lewis acid cocatalysts, including TiBA, diethylaluminium chloride (DEAC), and trimethylaluminum (TMA) resulted also in the formation of active catalysts for ethylene polymerization. However, the activities are lower than that one using a combination of TiBA and MAO. The viscosity-average molecular weights (R,) of PE's are influenced by varying the cocatalysts as well as the Al/Ti molar ratio. The supported catalyst generated in situ under ethylene atmosphere is roughly four times more active than supported one containing 4.0 wt.% Al/SiO2. (C) 2003 Elsevier B.V. All rights reserved.

Correlation between structural data and spectroscopic studies of a new beta-diketonate complex with trivalent europium and gadolinium

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Monitoring the process mean and variance using a synthetic control chart with two-stage testing

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Fermion localization on two-field thick branes

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Low mass pseudoscalar dark matter in an extended B - L model

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Y(3940) as a mixed charmonium-molecule state

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Production of charmed pseudoscalar mesons in antiproton-proton annihilation

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Minimal composite Higgs models at the LHC

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Ferrimagnetism and spin excitation in a Ni-Mn partially inverted spinel prepared using a modified polymeric precursor method

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Flavor physics in warped space

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

ψ(3770) resonance and its production in p¯p→DD¯

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)