Experimental study of (6)He + (9)Be elastic scattering at low energies

New data for the (6)He + (9)Be reaction at E(1ab) = 16.2 and 21.3 MeV have been taken and analyzed. The effect of the collective couplings to the excited states of the target has been studied by means of coupled-channels calculations, using a double-folding potential for the bare interaction between the colliding nuclei, supplemented with a phenomenological imaginary part of Woods-Saxon type. In addition, three- and four-body continuum-discretized coupled-channels calculations have been performed to investigate the effect of the projectile breakup on the elastic scattering. Both effects, the coupling to target and projectile excited states, are found to affect significantly the elastic scattering. The trivial local polarization potential extracted from the continuum-discretized coupled-channels calculations indicates that continuum couplings produce a repulsive real part and a long-range imaginary part in the projectile-target interaction.

A quasiclassical trajectory study of the OH plus SO reaction: The role of rotational energy

A full dimensional quasiclassical trajectory study of the OH+SO reaction is presented with the aim of investigating the role of the reactants rotational energy in the reactivity. Different energetic combinations with one and both reactants rotationally excited are studied. A passive method is used to correct zero-point-energy leakage in the classical calculations. The reactive cross sections, for each combination, are calculated and fitted to a capturelike model combined with a factor accounting for recrossing effects. Reactivity decreases as rotational energy is increased in any of both reactants. This fact provides a theoretical support for the experimental dependence of the rate constant on temperature.

Magnetoelastic and thermal effects in the BiMn(2)O(5) lattice: A high-resolution x-ray diffraction study

High-resolution synchrotron x-ray diffraction measurements were performed on single crystalline and powder samples of BiMn(2)O(5). A linear temperature dependence of the unit cell volume was found between T(N)=38 and 100 K, suggesting that a low-energy lattice excitation may be responsible for the lattice expansion in this temperature range. Between T(*)similar to 65 K and T(N), all lattice parameters showed incipient magnetoelastic effects, due to short-range spin correlations. An anisotropic strain along the a direction was also observed below T(*). Below T(N), a relatively large contraction of the a parameter following the square of the average sublattice magnetization of Mn was found, indicating that a second-order spin Hamiltonian accounts for the magnetic interactions along this direction. On the other hand, the more complex behaviors found for b and c suggest additional magnetic transitions below T(N) and perhaps higher-order terms in the spin Hamiltonian. Polycrystalline samples grown by distinct routes and with nearly homogeneous crystal structure above T(N) presented structural phase coexistence below T(N), indicating a close competition amongst distinct magnetostructural states in this compound.

Experimental and theoretical study of two-photon absorption in nitrofuran derivatives: Promising compounds for photochemotherapy

We report experimental and theoretical studies of the two-photon absorption spectrum of two nitrofuran derivatives: nitrofurantoine, (1-(5-nitro-2-furfurilideneamine)-hidantoine) and quinifuryl, 2-(5`-nitro-2`-furanyl) ethenyl-4-{N-[4`-(N,N-diethylamino)-1`-methylbutyl]carbamoyl} quinoline. Both molecules are representative of a family of 5-nitrofuran-ethenyl-quinoline drugs that have been demonstrated to display high toxicity to various species of transformed cells in the dark. We determine the two-photon absorption cross-section for both compounds, from 560 to 880 nm, which present peak values of 64 GM for quinifuryl and 20 GM for nitrofurantoine (1 GM = 1 x 10(-50) cm(4).s.photon(-1)). Besides, theoretical calculations employing the linear and quadratic response functions were carried out at the density functional theory level to aid the interpretations of the experimental results. The theoretical results yielded oscillator strengths, two-photon transition probabilities, and transition energies, which are in good agreement with the experimental data. A higher number of allowed electronic transitions was identified for quinifuryl in comparison to nitrofurantoine by the theoretical calculations. Due to the planar structure of both compounds, the differences in the two-photon absorption cross-section values are a consequence of their distinct conjugation lengths. (c) 2011 American Institute of Physics. [doi:10.1063/1.3514911]

A study of disorder effects in random (Al(x)Ga(1-x)As)(n)(Al(y)Ga(1-y)As)(m) superlattices embedded in a wide parabolic potential

A photoluminescence (PL) study of the individual electron states localized in a random potential is performed in artificially disordered superlattices embedded in a wide parabolic well. The valence band bowing of the parabolic potential provides a variation of the emission energies which splits the optical transitions corresponding to different wells within the random potential. The blueshift of the PL lines emitted by individual random wells, observed with increasing disorder strength, is demonstrated. The variation of temperature and magnetic field allowed for the behavior of the electrons localized in individual wells of the random potential to be distinguished.

Theoretical study of one- and two-photon absorption spectra of azoaromatic compounds

In this study, the one- and two-photon absorption spectra of seven azoaromatic compounds (five pseudostilbenes-type and two aminoazobenzenes) were theoretically investigated using the density functional theory combined with the response functions formalism. The equilibrium molecular structure of each compound was obtained at three different levels of theory: Hartree-Fock, density functional theory (DFT), and Moller-Plesset 2. The effect of solvent on the equilibrium structure and the electronic transitions of the compounds were investigated using the polarizable continuum model. For the one-photon absorption, the allowed pi ->pi(*) transition energy showed to be dependent on the molecular structures and the effect of solvent, while the n ->pi(*) and pi ->pi(*)(n) transition energies exhibited only a slight dependence. An inversion between the bands corresponding to the pi ->pi(*) and n ->pi(*) states due to the effect of solvent was observed for the pseudostilbene-type compounds. To characterize the allowed two-photon absorption transitions for azoaromatic compounds, the response functions formalism combined with DFT using the hybrid B3LYP and PBE0 functionals and the long-range corrected CAM-B3LYP functional was employed. The theoretical results support the previous findings based on the three-state model. The model takes into account the ground and two electronic excited states and has already been used to describe and interpret the two-photon absorption spectrum of azoaromatic compounds. The highest energy two-photon allowed transition for the pseudostilbene-type compounds shows to be more effectively affected (similar to 20%) by the torsion of the molecular structure than the lowest allowed transition (similar to 10%). In order to elucidate the effect of the solvent on the two-photon absorption spectra, the lowest allowed two-photon transition (dipolar transition) for each compound was analyzed using a two-state approximation and the polarizable continuum model. The results obtained reveal that the effect of solvent increases drastically the two-photon cross-section of the dipolar transition of the pseudostilbene-type compounds. In general, the features of both one- and two-photon absorption spectra of the azoaromatic compounds are well reproduced by the theoretical calculations.

Low-temperature study of a new nevirapine pseudopolymorph

The title compound (systematic name: 11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b: 2',3'-e][1,4] diazepin-6-one butanol 0.3-solvate), C15H14N4O center dot 0.3C(4)H(9)OH, was crystallized in a new triclinic pseudopolymorphic form, a butanol solvate, and the crystal structure determined at 150 K. The molecular conformation of this new form differs from that reported previously, although the main intermolecular hydrogen-bond pattern remains the same. N-H center dot center dot center dot O hydrogen bonds [N center dot center dot center dot O = 2.957 (3) angstrom] form centrosymmetric dimers and the crystal packing of this new pseudopolymorph generates infinite channels along the b axis.

A comparative solid state (13)C NMR and thermal study of CO(2) capture by amidines PMDBD and DBN

The present work shows study of the CO(2) capture by amidines DBN and PMDBD using (13)C solid-state NMR and thermal techniques. The solid state (13)C NMR analyses demonstrate the formation of a single PMDBD-CO(2) product which was assigned to stable bicarbonate. In the case of DBN, it is shown that two DBN-CO(2) products are formed, which are suggested to be stable bicarbonate and unstable carbamate. The role of water in the DBN-CO(2) capture as well as the stability of the products to environmental moisture was also investigated. The results suggest that the carbamate formation is favored in dry DBN, but in the presence of water it decompose to form bicarbonate. Thermal analysis shows a good gravimetric CO(2) absorption of DBN. Release of CO(2) was found to be almost quantitative from the PMDBDH(+) bicarbonate about 110 degrees C.

3-Nitrophenol-4,4 '-bipyridyl N,N '-dioxide (2/1): a DFT study and CSD analysis of DPNO molecular complexes

The title 2:1 complex of 3-nitrophenol (MNP) and 4,4'-bipyridyl N, N'-dioxide (DPNO), 2C(6)H(5)NO(3)center dot C(10)H(8)N(2)O(2) or 2MNP center dot DPNO, crystallizes as a centrosymmetric three-component adduct with a dihedral angle of 59.40 (8)degrees between the planes of the benzene rings of MNP and DPNO (the DPNO moiety lies across a crystallographic inversion centre located at the mid-point of the C-C bond linking its aromatic rings). The complex owes its formation to O-H center dot center dot center dot O hydrogen bonds [O center dot center dot center dot O = 2.605 (3) angstrom]. Molecules are linked by intermolecular C-H center dot center dot center dot O and C-H center dot center dot center dot N interactions forming R(2)(1) (6) and R(2)(2) (10) rings, and R(6)(6) (34) and R(4)(4) (26) macro-rings, all of which are aligned along the [(1) over bar 01] direction, and R(2)(2) (10) and R(2)(1) (7) rings aligned along the [010] direction. The combination of chains of rings along the [(1) over bar 01] and [010] directions generates the three-dimensional structure. A total of 27 systems containing the DNPO molecule and forming molecular complexes of an organic nature were analysed and compared with the structural characteristics of the dioxide reported here. The N-O distance [1.325 (2) angstrom] depends not only on the interactions involving the O atom at the N-O group, but also on the structural ordering and additional three-dimensional interactions in the crystal structure. A density functional theory (DFT) optimized structure at the B3LYP/6-311G(d,p) level is compared with the molecular structure in the solid state.

Chemical and in vitro study of the potential of 3-(aryl)-2-sulfanylpropenoic acids and their Zn(II) complexes as protective agents against cadmium toxicity

The free H(2)xspa ligands [xspa = pspa, Clpspa, tspa or fspa where p = 3-(phenyl), Clp = 3-(2-chlorophenyl), t = 3-(2-thienyl), f = 3-(2-furyl) and spa = 2-sulfanylpropenoato], their Zn(II) complexes of formula [HQ](2)[Zn(xspa)(2)] (HQ=diisopropylammonium) and the Cd(II) equivalents were prepared and characterized by elemental analysis and by IR, Raman and NMR ((1)H, (13)C) spectroscopy. X-Ray studies of the crystal structures of [HQ](2)[Zn(pspa)(2)], [HQ](2)[Zn(Clpspa)2], [HQ](2)[Zn(tspa)(2)] and [HQ](2)[Zn(fspa)(2)] show that the zinc atom is coordinated to two O atoms and two S atoms of the ligands in a distorted tetrahedral ZnO(2)S(2) environment. In the structures of [HQ](2)[Cd(pspa)(2)] and [HQ](2)[Cd(Clpspa)(2)] the cadmium atom is coordinated to three S atoms and two carboxylato O atoms of the ligands in a distorted trigonal bipyramidal environment. The interchange of ligands between Zn( II) and Cd( II) was studied by (113)Cd NMR spectroscopy. The in vitro protective effect of H(2)xspa and their Zn( II) complexes against Cd toxicity was investigated using the human hepatocarcinoma HepG2 cell line and the pig renal proximal tubule LLC-PK1 cell line. The incorporation of Zn( II) was found to be relevant in the case of H(2)pspa, with an increase observed in the cell viability of the LCC-PK1 cells with respect to the value for the free ligand.

A preliminary study of the incorparation of NPK fertilizer into chitosan nanoparticles

The use of slow release fertilizer has become a new trend to save fertilizer consumption and to minimize environmental pollution. Due to its polymeric cationic, biodegradable, bioabsorbable, and bactericidal characteristics, chitosan (CS) nanoparticle is an interesting material for use in controlled release systems. However, there are no attempts to explore the potential of chitosan nanoparticles as controlled release for NPK fertilizers. In this work chitosan nanoparticles were obtained by polymerizing methacrylic acid for the incorporation of NPK fertilizers. The interaction and stability of chitosan nanoparticle suspensions containing nitrogen (N), phosphorus (P) and potassium (K) were evaluated by FTIR spectroscopy, particle size analysis and zeta-potential. The FTIR results indicated the existence of electrostatic interactions between chitosan nanoparticles and the elements N, P and K. The stability of the CS-PMAA colloidal suspension was higher with the addition of nitrogen and potassium than with the addition of phosphorus, due to the higher anion charge from the calcium phosphate than the anion charges from the potassium chloride and urea. The mean diameter increase of the CS-PMAA nanoparticles in suspension with the addition of different compounds indicated that the elements are being aggregated on the surface of the chitosan nanoparticles.

Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces

The origin of the unique geometry for nitric oxide (NO) adsorption on Pd(111) and Pt(111) surfaces as well as the effect of temperature were studied by density functional theory calculations and ab initio molecular dynamics at finite temperature. We found that at low coverage, the adsorption geometry is determined by electronic interactions, depending sensitively on the adsorption sites and coverages, and the effect of temperature on geometries is significant. At coverage of 0.25 monolayer (ML), adsorbed NO at hollow sites prefer an upright configuration, while NO adsorbed at top sites prefer a tilting configuration. With increase in the coverage up to 0.50 ML, the enhanced steric repulsion lead to the tilting of hollow NO. We found that the tilting was enhanced by the thermal effects. At coverage of 0.75 ML with p(2 x 2)-3NO(fcc+hcp+top) structure, we found that there was no preferential orientation for tilted top NO. The interplay of the orbital hybridization, thermal effects, steric repulsion, and their effects on the adsorption geometries were highlighted at the end.

Heritability of cardiovascular risk factors in a Brazilian population: Baependi Heart Study

Background: The heritability of cardiovascular risk factors is expected to differ between populations because of the different distribution of environmental risk factors, as well as the genetic make-up of different human populations. Methods: The purpose of this analysis was to evaluate genetic and environmental influences on cardiovascular risk factor traits, using a variance component approach, by estimating the heritability of these traits in a sample of 1,666 individuals in 81 families ascertained randomly from a highly admixed population of a city in a rural area in Brazil. Results: Before adjustment for sex, age, age(2), and age x sex interaction, polygenic heritability of systolic (SBP) and diastolic (DBP) blood pressure were 15.0% and 16.4%, waist circumference 26.1%, triglycerides 25.7%, fasting glucose 32.8%, HDL-c 31.2%, total cholesterol 28.6%, LDL-c 26.3%, BMI 39.1%. Adjustment for covariates increased polygenic heritability estimates for all traits mainly systolic and diastolic blood pressure (25.9 and 26.2%, respectively), waist circumference (40.1%), and BMI (51.0%). Conclusion: Heritability estimates for cardiovascular traits in the Brazilian population are high and not significantly different from other studied worldwide populations. Mapping efforts to identify genetic loci associated with variability of these traits are warranted.

Knoop Microhardness and FT-Raman Spectroscopic Evaluation of a Resin-Based Dental Material Light-Cured by an Argon Ion Laser and Halogen Lamp: An in Vitro Study

Objective: The purpose of this study was to evaluate in vitro the Knoop microhardness (Knoop hardness number [KHN]) and the degree of conversion using FT-Raman spectroscopy of a light-cured microhybrid resin composite (Z350-3M-ESPE) Vita shade A3 photopolymerized with a halogen lamp or an argon ion laser. Background Data: Optimal polymerization of resin-based dental materials is important for longevity of restorations in dentistry. Materials and Methods: Thirty specimens were prepared and inserted into a disc-shaped polytetrafluoroethylene mold that was 2.0 mm thick and 3 mm in diameter. The specimens were divided into three groups (n = 10 each). Group 1 (G1) was light-cured for 20 sec with an Optilux 501 halogen light with an intensity of 1000 mW/cm(2). Group 2 (G2) was photopolymerized with an argon laser with a power of 150 mW for 10 sec, and group 3 (G3) was photopolymerized with an argon laser at 200 mW of power for 10 sec. All specimens were stored in distilled water for 24 h at 37 degrees C and kept in lightproof containers. For the KHN test five indentations were made and a depth of 100 mu m was maintained in each specimen. One hundred and fifty readings were obtained using a 25-g load for 45 sec. The degree of conversion values were measured by Raman spectroscopy. KHN and degree of conversion values were obtained on opposite sides of the irradiated surface. KHN and degree of conversion data were analyzed by one-way ANOVA and Tukey tests with statistical significance set at p < 0.05. Results: The results of KHN testing were G1 = 37.428 +/- 4.765; G2 = 23.588 +/- 6.269; and G3 = 21.652 +/- 4.393. The calculated degrees of conversion (DC%) were G1 = 48.57 +/- 2.11; G2 = 43.71 +/- 3.93; and G3 = 44.19 +/- 2.71. Conclusions: Polymerization with the halogen lamp ( G1) attained higher microhardness values than polymerization with the argon laser at power levels of 150 and 200 mW; there was no difference in hardness between the two argon laser groups. The results showed no statistically significant different degrees of conversion for the polymerization of composite samples with the two light sources tested.

Study of Salmonella typhimurium mutagenicity assay of (E)-piplartine by the Ames test

Phytochemical studies carried out with Piperaceae species have shown great diversity of secondary metabolites among which are several displayed considerable biological activities. The species Piper tuberculatum has been intensively investigated and a series of amides have been described. For instance, (E)-piplartine showed significant cytotoxic activity against tumor cell lines, especially human leukemia cell lines; antifungal activity against Cladosporium species; trypanocidal activity and others. Considering the popular use of P. tuberculatum and the lack of pharmacological studies regarding this plant species, the mutagenic and antimutagenic effect of (E)-piplartine was evaluated by the Ames test, using the strains TA97a, TA98, TA100 and TA102 of Salmonella typhimurium. No mutagenic activity was observed for this compound.