Clar Goblet and Aromaticity Driven Multiradical Nanographenes

The Clar Goblet, the first radical bowtie nanographene proposed by Erich Clar nearly 50 years ago, was recently synthesized. Bowtie nanographenes present quasi-degenerate magnetic ground states, which make them so elusive as unique. A thorough analysis is presented of the spin-state energetics of Clar Goblet and bowtie nanographenes by a battery of existing and novel ab initio procedures ranging from density functional theory to complete active space Hamiltonians. With this, it was proven that π radicals of bowtie nanographenes sit on BP (Benzo[cd]Pyrene) moieties driven by their local aromaticity, a purely chemical concept, which confers global stability to the whole structure. Besides, a novel Pauli energy densities analysis provided a visual intuitive explanation for this preference. These findings allow envisioning that analogous bowtie nanographenes with arbitrary polyradical character are not only feasible at the molecular scale but will share Clar Goblet's peculiar properties.     

A family of optimal fourth-order methods for multiple roots of nonlinear equations

Newton-Raphson method has always remained as the widely used method for finding simple and multiple roots of nonlinear equations. In the past years, many new methods have been introduced for finding multiple zeros that involve the use of weight function in the second step, thereby, increasing the order of convergence and giving a flexibility to generate a family of methods satisfying some underlying conditions. However, in almost all the schemes developed over the past, the usual way is to use Newton-type method at the first step. In this paper, we present a new two-step optimal fourth-order family of methods for multiple roots (m > 1). The proposed iterative family has the flexibility of choice at both steps. The development of the scheme is based on using weight functions. The first step can not only recapture Newton's method for multiple roots as special case but is also capable of defining new choices of first step. A stability analysis of some particular cases is also given to explain the dynamical behavior of the new methods around the multiple roots and decide the best values of the free parameters involved. Finally, we compare our methods with the existing schemes of the same order with a real life application as well as standard test problems. From the numerical results, we find that our methods can be considered as a better alternative for the existing procedures of same order.     

Determination of Sulfaguanidine in Food and Veterinary Pharmaceuticals by Flow Injection Analysis with Spectrophotometric Detection

This work proposes a flow injection analysis system for sulfaguanidine determination in pharmaceutical and food samples. The method was based on the reaction of sulfaguanidine with nitronium ion to produce a colored complex whose absorbance was measured at 545?nm. The flow injection analysis system’s significant parameters were checked by a fractional factorial design 2^7–2 and optimization by a Doehlert matrix. The flow injection analysis system shows optimum values at 0.28, 2.00, and 0.11% (w/v) for N-naphtil ethylenediamine, ammonium sulfamate, and sodium nitrite concentrations, respectively. The possible interferents present in pharmaceutical and food samples were assessed by a multivariate technique and depicted on probability charts, indicating no significant interferences at the 95% level of confidence interval. The method showed detection and quantification limits of 0.012 and 0.039?mg?L^?1, an analytical frequency of 30 readings h^?1 and precision always lower than 5.0% expressed as the relative standard deviation. The obtained results were in accordance with those obtained by high-performance liquid chromatography.     

MR Imaging of metastatic pancreatic VIPoma

The MR findings in a 32-year-old man with pancreatic VIPoma and liver metastases are described. A 2-cm mass was present in the region of the tail of the pancreas that was best shown on T₁-weighted fat-suppressed images as a low-signal intensity mass. Multiple liver metastases were present that showed intense peripheral ring enhancement on immediate post gadolinium spoiled gradient echo images.     

Compositions of isometric immersions¶in higher codimension

Given a submanifold M ⁿ of Euclidean space ℝ ^{n + p} with codimension p≤6, under generic conditions on its second fundamental form, we show that any other isometric immersion of M ⁿ into ℝ ^{n + p + q} , 0≤q≤n− 2p−1 and 2q≤n+ 1 if q≥ 5, must be locally a composition of isometric immersions. This generalizes several previous results on rigidity and compositions of submanifolds. We also provide conditions under which our result is global. 14 March 2001     

Pressure dependence of dielectric constant,elastic constants,and lattice parameters of the Y3(Ga,Al)5O12 host

Atomistic simulations were performed to investigate the lattice parameters, dielectric constant, and elastic constants of Y₃(Ga_xAl_5−x)O₁₂ (x = 1, 2, 3, 4, 5) structures. The calculated lattice parameters and elastic constants are in good agreement with those in available experimental results. The pressure dependence of all studied quantities was investigated. In general, a change in the behavior of all studied quantities is found when the Ga concentration becomes more than that of the aluminum (Al) in Y₃(Ga_xAl_5−x)O₁₂ (x = 1, 2, 3, 4, 5) structures.     

Pion tensor force and nuclear binding energy in the relativistic Hartree-Fock formalism

The binding energies of several isotopic families are studied within the relativistic Hartree-Fock approximation with the pseudovector coupling for the πN vertex, to find out a suitable strength for the effective pion tensor force (EPTF). An approximation for determining separately the contributions of the central and tensor forces generated by pion is considered. The results for heavy nuclei indicate that a realistic strength for the EPTF is smaller than a half of that appearing in the OPEP. This conclusion also applies to the results for the single-particle energies. Besides, it has been found that there is a genuine relativistic contribution of the EPTF in nuclear matter which is small but significant.     

X-ray excited optical luminescence of Ce-doped BaAl2O4

The luminescence properties of Ce³⁺ in BaAl₂O₄ are reported. The results of simultaneous measurements of XEOL and XAS in the X-ray energy range that includes the Ba L_II,III-edges and Ce L_III edge are shown. The XEOL yield increases as the energy of the photons increases. The radioluminescence spectra, taken from 200 to 1100 nm, showed broad emission bands corresponding to 5d¹→²F_5/2, ²F_7/2 transitions of Ce³⁺ when incorporated into two nonequivalent Ba sites. The lifetime of the light emission was also measured using the single bunch operation mode at the Brazilian National Synchrotron Laboratory (LNLS), and BaAl₂O₄:Ce³⁺ showed single exponential decay time component of about 44.3 ns.