Nitration of trans-2-styrylthiophene

The nitration of trans-2-styrylthiophene in carbon tetrachloride, nitroethane and acetic anhydride has been investigated. The nitration products were: β-nitro-2-styrylthiophene as the main product with 3-nitro-2-styrylthiophene and the 5-nitro isomer in smaller amounts. They were identified by the chromato-graphic and spectroscopic (uv and nmr) comparison with the reference compounds. The isomer percentages, determined by glc, were unchanged under different nitration conditions (time, temperature and molar ratio), but were dependent on the solvent used.     

A classical particle in a Poincaré gauge field as a model for the gravitational interaction

The geometrical and mechanical aspects of a particle interacting with a Poincaré gauge field are considered and the relation with a gravitational interaction is studied.     

Aflatoxin M1 determination in raw milk using a flow-injection immunoassay system

A flow-injection immunoassay (FI-IA) method with amperometric detection for aflatoxin M1 (AFM1) determination in milk has been developed. The first step consists in an incubation of the sample containing AFM1 (Ag) with fixed amounts of anti-AFM1 antibody (Ab) and of the tracer (Ag^*, AFM1 covalently coupled to HRP) until equilibrium is reached. In this mixture a competition occurs between Ag and Ag^* for the Ab. The mixture is then injected into a flow system where the separation of the free tracer (Ag^*) and the antibody-bound tracer (AbAg^*) is performed in a column with immobilized Protein G. The antigen–antibody complexes are retained in the column due to the high affinity of the Protein G for the antibody. The activity of the eluted enzyme label is then amperometrically detected.

The immunoassay was optimised relative to conditions for antibody–antigen incubation (pH, incubation time, ionic strength, temperature) and enzymatic label detection. This method showed a dynamic concentration range between 20 and 500 ppt AFM1, a low detection limit (11 ppt), good reproducibility (RSD < 8%) and a high throughput (six samples per hour in triplicate). Different milk samples were analysed and the results were in good agreement with those obtained by HPLC using the AOAC 2000.08 method.     

Chemical Solutions in a Quantum Solvent: Anionic Electrolytes in 4He Nanodroplets

Variational and diffusion Monte Carlo (VMC and DMC) calculations are presented for anionic electrolytes solvated in ⁴He. The electrolytes have the general structure X^?(He)_N, with X=F, Cl, Br and I, and N varying up to 40 (41 for I^?). The overall interaction potential is obtained from accurate ab initio data for the two‐body components and then using the sum‐of‐potentials approximation. Our computational scheme is a robust procedure, giving us accurate trial wavefunctions that can be used to perform high‐quality DMC calculations. The results indicate very marked delocalization and permanence of the liquid‐like quantum features of the solvent adatoms surrounding the anionic impurities. This finding stands in contrast to the more structured, solid‐like behavior of the quantum solutions with alkali metal cations embedded in He nanodroplets. While other negatively charged species such as H^? have shown an overall repulsive interaction with He, the present calculations clearly indicate that the halogen anions remain solvated within liquid‐like solvent “bubbles” of species‐dependent size.     

Theory of oxides surfaces, interfaces and supported nano-clusters

Oxides surfaces and thin films are finding continuous new technological applications and represent an important class of systems in materials science. Today we assist to a considerable effort to characterize the surfaces and the interfaces of oxide materials at an atomistic level. The intense experimental activity in this field has stimulated a parallel computational activity based on high-quality first principle calculations. In this review we focus our attention on the properties of oxide surfaces, and we describe the main factors that contribute to determine their behaviour: (1) nature of the bonding and electronic structure of the oxide; (2) surface morphology and defectivity; (3) doping and functionalization; (4) redox properties; (5) nano-dimensionality (e.g. in ultra-thin films). We also show how each of these parameters can affect the properties of supported metal atoms and nano-particles.     

Tributyltin(IV) Butyrate: A Novel Epigenetic Modifier with ER Stress- and Apoptosis-Inducing Properties in Colon Cancer Cells

Organotin(IV) compounds are a class of non-platinum metallo-conjugates exhibiting antitumor activity. The effects of different organotin types has been related to several mechanisms, including their ability to modify acetylation protein status and to promote apoptosis. Here, we focus on triorganotin(IV) complexes of butyric acid, a well-known HDAC inhibitor with antitumor properties. The conjugated compounds were synthesized and characterised by FTIR spectroscopy, multi-nuclear (¹H, ¹³C and ¹¹⁹Sn) NMR, and mass spectrometry (ESI-MS). In the triorganotin(IV) complexes, an anionic monodentate butyrate ligand was observed, which coordinated the tin atom on a tetra-coordinated, monomeric environment similar to ester. FTIR and NMR findings confirm this structure both in solid state and solution. The antitumor efficacy of the triorganotin(IV) butyrates was tested in colon cancer cells and, among them, tributyltin(IV) butyrate (BT2) was selected as the most efficacious. BT2 induced G2/M cell cycle arrest, ER stress, and apoptotic cell death. These effects were obtained using low concentrations of BT2 up to 1 μM, whereas butyric acid alone was completely inefficacious, and the parent compound TBT was poorly effective at the same treatment conditions. To assess whether butyrate in the coordinated form maintains its epigenetic effects, histone acetylation was evaluated and a dramatic decrease in acetyl-H3 and -H4 histones was found. In contrast, butyrate alone stimulated histone acetylation at a higher concentration (5 mM). BT2 was also capable of preventing histone acetylation induced by SAHA, another potent HDAC inhibitor, thus suggesting that it may activate HDACs. These results support a potential use of BT2, a novel epigenetic modulator, in colon cancer treatment.     

Extreme gravity tests with gravitational waves from compact binary coalescences: (II) ringdown

The LIGO/Virgo detections of binary black hole mergers marked a watershed moment in astronomy, ushering in the era of precision tests of Kerr dynamics. We review theoretical and experimental challenges that must be overcome to carry out black hole spectroscopy with present and future gravitational wave detectors. Among other topics, we discuss quasinormal mode excitation in binary mergers, astrophysical event rates, tests of black hole dynamics in modified theories of gravity, parameterized “post-Kerr” ringdown tests, exotic compact objects, and proposed data analysis methods to improve spectroscopic tests of Kerr dynamics by stacking multiple events.     

Mapping nonlinear gravity into General Relativity with nonlinear electrodynamics

We show that families of nonlinear gravity theories formulated in a metric-affine approach and coupled to a nonlinear theory of electrodynamics can be mapped into general relativity (GR) coupled to another nonlinear theory of electrodynamics. This allows to generate solutions of the former from those of the latter using purely algebraic transformations. This correspondence is explicitly illustrated with the Eddington-inspired Born–Infeld theory of gravity, for which we consider a family of nonlinear electrodynamics and show that, under the map, preserve their algebraic structure. For the particular case of Maxwell electrodynamics coupled to Born–Infeld gravity we find, via this correspondence, a Born–Infeld-type nonlinear electrodynamics on the GR side. Solving the spherically symmetric electrovacuum case for the latter, we show how the map provides directly the right solutions for the former. This procedure opens a new door to explore astrophysical and cosmological scenarios in nonlinear gravity theories by exploiting the full power of the analytical and numerical methods developed within the framework of GR.     

Non-Uniqueness of Minimizers for Strictly Polyconvex Functionals

In this note we solve a problem posed by Ball (in Philos Trans R Soc Lond Ser A 306(1496):557–611, 1982) about the uniqueness of smooth equilibrium solutions to boundary value problems for strictly polyconvex functionals,