Complete and unambiguous assignments of 1H and 13C chemical shifts of new arylamino derivatives of ortho-naphthofuranquinones

Six new nor-beta-lapachones have been synthesized from reaction of 3-bromo-nor-beta-lapachone with arylamines. These derivatives have potent anticancer properties against several cell lines. Here, we report complete unambiguous assignments of (1)H and (13)C chemical shifts of the new compounds. The assignments were made using a combination of one- and two-dimensional NMR techniques ((1)H, (13)C, (1)H-(1)H COSY, (1)H-(13)C HSQC, and (1)H-(13)C HMBC).     

Heart rate variability analysis by chaotic global techniques in children with attention deficit hyperactivity disorder

Attention deficit hyperactivity disorder (ADHD) is characterized by decreased attention span, impulsiveness, and hyperactivity. Autonomic nervous system imbalance was previously described in this population. We aim to compare the autonomic function of children with ADHD and controls by analyzing heart rate variability (HRV). Children with ADHD (22 boys, mean age 9.964 years) and 28 controls (15 boys, mean age 9.857 years) rested in supine position with spontaneous breathing for 20 min. Heart rate was recorded beat by beat. HRV analysis was performed by use of chaotic global techniques. ADHD promoted an increase in the chaotic forward parameter. The algorithm which applied all three chaotic global parameters was only the second optimum statistically measured by Kruskal–Wallis (P < 0.0001) and low standard deviations. It was also highly influential by principal component analysis with almost all variation covered by the first two components. The third algorithm which lacked the (high spectral Detrended Fluctuation Analysis) parameter performed best statistically. However, we chose the algorithm which applied all three chaotic globals due to previous studies mentioned in the text—forward and inverse problems. Comparison of the autonomic function by analyzing HRV with chaotic global techniques suggests an increase in chaotic activity in children with ADHD in relation to the control group. © 2015 Wiley Periodicals, Inc. Complexity 21: 412–419, 2016     

Perturbative symplectic field theory and Wigner function

We study relativistic quantum field theories in phase space, based on representations of the Poincaré group, using the Moyal product. We develop a perturbative theory for quantizing fields, with functional methods in phase space. The two-point function is related to relativistic Wigner functions for bosons and fermions. As an example we analyze the complex scalar field with quartic self-interaction.     

A Convenient Synthesis of Diketopyrrolopyrrole Dyes

Diketopyrrolo[3,4-c]pyrroles (DPP) are high-performance organic optoelectronic materials. They have applications in solar cells, fluorescent probes, bioimaging, photodynamic/photothermal therapy, and in many other areas. This article reports a convenient two-step synthesis of various DPP dyes from Pigment Red 254, an inexpensive commercial pigment. The synthesis includes a Suzuki–Miyaura cross-coupling reaction of a bis(4-chlorophenyl)DPP derivative with aryl and hetaryl boronic acids under mild reaction conditions. The new dyes show large Stokes shifts and high fluorescence quantum yields, important features for their potential use in technical and biological applications.     

Cellulosic Films Obtained from the Treatment of Sugarcane Bagasse Fibers with N-methylmorpholine-N-oxide (NMMO)

Ethanol/water organosolv pulping was used to obtain sugarcane bagasse pulp that was bleached with sodium chlorite. This bleached pulp was used to obtain cellulosic films that were further evaluated by Fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA), and scanning electron microscopy (SEM). A good film formation was observed when temperature of 74 °C and baths of distilled water were used, which after FTIR, TGA, and SEM analysis indicated no significant difference between the reaction times. The results showed this to be an interesting and promising process, combining the prerequisites for a more efficient utilization of agro-industrial residues.     

Convergence of semi-discrete approximations of Benney equations

In the first part of this Note we study the numerical approximation of Benney equations in the long wave-short wave resonance case. We prove the convergence of a finite-difference semi-discrete scheme in the energy space. In the second part of the Note we consider the semi-discretization of a quasilinear version of Benney equations. We prove the convergence of a finite-difference semi-discrete Lax–Friedrichs type scheme towards a weak entropy solution of the Cauchy problem. To cite this article: P. Amorim, M. Figueira, C. R. Acad. Sci. Paris, Ser. I 347 (2009).     

Electron ionisation and fast-atom bombardment mass spectrometry study of diaryl carbonates

Electron ionisation mass spectrometry studies were performed previously for p-diphenyl carbonate and some monosubstituted diphenyl carbonates. In this work, p-diphenyl carbonate and p-methoxyphenylphenyl carbonate are re-examined, and p-chlorophenyl phenyl carbonate and two disubstituted diphenyl carbonates, bis (p-chlorophenyl) carbonate and p-methoxyphenyl-p-fluorophenyl carbonate, are studied for the first time. The previously established fragmentation routes were observed for all compounds investigated. Some other different sequences were observed, and a fragmentation path, other than decarboxylation, of the molecular ion is proposed. In the fast-atom bombardment study it was observed that the M(+*)/[MH](+) ion abundance ratio increased from 0.44 for compound 1 to 2.95 for compound 5. [MH](+) is not a dominant ion in most of compounds studied, in spite of the presence of a carbonyl group, a strong proton acceptor. The presence of two oxygen atoms bonded to the carbonyl group appears to induce delocalisation of the electron pairs, thus deactivating the carbonyl site for protonation. In addition, m-nitrobenzyl alcohol (NBA) being a relatively aprotic/hydrophobic matrix reinforces the deactivation for protonation. Because the carbonate group and NBA are common features to the study, the contributions of the substituents were taken into account to explain the different behaviour of the five compounds with respect to protonation.     

Spectroscopic and potentiometric characterization of oxovanadium(IV) complexes formed by 3-hydroxy-4-pyridinones. Rationalization of the influence of basicity and electronic structure of the ligand on the properties of V(IV)O species in aqueous solution

Aqueous solution studies regarding the identification and characterization of complexes formed by the VIVO ion and 11 3-hydroxy-4-pyridinone derivatives have been performed using EPR and UV/vis spectroscopic techniques. For the three ligands (HL) adequately soluble in water (1-methyl-3-hydroxy-4-pyridinone, 1-methyl-2-ethyl-3-hydroxy-4-pyridinone, and 1,2-diethyl-3-hydroxy-4-pyridinone), potentiometric titrations were performed; the results are consistent with the formation of [V(IV)OL]+, [V(IV)OL2], [V(IV)OL2H(-1)]-, [(V(IV)O)2L2H(-2)], and [V(IV)L3]+ species. Bis chelated complexes are characterized by a cis-trans isomerism, the trans isomer being strongly favored with respect to the cis arrangement. Tris chelated non-oxo V(IV) species were prepared in CH3COOH; their spectroscopic features point to a d(z2) ground state and a geometry intermediate between an octahedron and a trigonal prism, related to the steric requirements of the substituent on the carbon atom in position 2 of the pyridinone ring. Four new solid derivatives, [V(IV)O(1,2-diethyl-3-hydroxy-4-pyridinonato)2], [V(IV)O(1-(p-tolyl)-2-ethyl-3-hydroxy-4-pyridinonato)2], [V(IV)O(1-(p-(n-butyl)phenyl)-2-ethyl-3-hydroxy-4-pyridinonato)2], and [V(IV)O(1-(p-(n-hexyl)phenyl)-2-ethyl-3-hydroxy-4-pyridinonato)2], were isolated and characterized; they exhibited a five-coordinate geometry close to square-pyramid. A criterion for establishing the degree of distortion toward the trigonal-bipyramid on the basis of the electronic absorption spectra is provided. Relationships between the pKa of the -OH group in position 3 of the ring and (i) log K of mono and bis chelated complexes, (ii) pK of the water molecule in cis-[V(IV)OL2(H2O)], (iii) log K of tris chelated species [V(IV)L3]+, and (iv) 51V hyperfine coupling constant (Az) have been established and discussed for a number of pyrone, pyridinone, and catechol ligands. The results are rationalized by assuming for pyridinones an electronic structure intermediate between that of pyrones and catechols. The relationships are valuable to the understanding of the behavior of VIVO species in aqueous solution.     

On non-commutative geodesic motion

In this work we study the geodesic motion on a noncommutative space–time. As a result we find a non-commutative geodesic equation and then we derive corrections of the deviation angle per revolution in terms of the non-commutative parameter when we specify the problem of Mercury’s perihelion. In this way, we estimate the noncommutative parameter based in experimental data.