Etude theorique des proprietes thermodynamiques du radical CN et de ses dimeres

Using the ab initio LCAO—SCF—MO method and the 6–31G extended basis set, the CN radical and its possible dimers (NCCN, CNNC or CNCN) have been studied in terms of nuclear equilibrium geometries, normal modes of vibration, IR spectrum and thermodynamic properties. The results show that quantum chemical calculations enable these parameters to be obtained with adequate accuracy. Working properly, one can build a local potential energy surface on which to perform a harmonic vibrational analysis. Hence all the required information to apply the principles of statistical thermodynamical analysis is available.     

2020 Roadmap on gas-involved photo-and electro-catalysis

In this roadmap, we address the development and perspectives of hydrogen evolution reaction, oxygen reduction reaction, oxygen evolution reaction, carbon dioxide reduction reaction and nitrogen reduction.     

Convergence to the equilibrium for the Pauli equation without detailed balance condition

Let $A?B$ be an extension of commutative rings with identity, X an analytic indeterminate over B, and $R\text{:}=A+XB[[X]]$, the subring of the formal power series ring $B[[X]]$, consisting of the series with constant terms in A. In this Note we study when the ring R is Noetherian. We prove that R is Noetherian if and only if A is Noetherian and B is a finitely generated A-module. To cite this article: S. Hizem, A. Benhissi, C. R. Acad. Sci. Paris, Ser. I 340 (2005).     

Crystal structures and biological activity of homologated (N)-n-alkylammonium salts of 2-bromo-3-oxido-1,4-naphthoquinone

Structural Chemistry - Homologated (N)-n-alkylammonium salts of 2-bromo-3-oxido-1,4-naphthoquinone (BS-1 to BS-8) have been synthesized and characterized from the single crystal X-ray diffraction...     

Validation of an MPC Polymer Coating to Attenuate Surface‐Induced Crosstalk between the Complement and Coagulation Systems in Whole Blood in In Vitro and In Vivo Models

Artificial surfaces that come into contact with blood induce an immediate activation of the cascade systems of the blood, leading to a thrombotic and/or inflammatory response that can eventually cause damage to the biomaterial or the patient, or to both. Heparin coating has been used to improve hemocompatibility, and another approach is 2‐methacryloyloxyethyl phosphorylcholine (MPC)‐based polymer coatings. Here, the aim is to evaluate the hemocompatibility of MPC polymer coating by studying the interactions with coagulation and complement systems using human blood in vitro model and pig in vivo model. The stability of the coatings is investigated in vitro and MPC polymer‐coated catheters are tested in vivo by insertion into the external jugular vein of pigs to monitor the catheters' antithrombotic properties. There is no significant activation of platelets or of the coagulation and complement systems in the MPC polymer‐coated one, which was superior in hemocompatibility to non‐coated matrix surfaces. The protective effect of the MPC polymer coat does not decline after incubation in human plasma for up to 2 weeks. With MPC polymer‐coated catheters, it is possible to easily draw blood from pig for 4 days in contrast to the case for non‐coated catheters, in which substantial clotting is seen.     

Etude theorique de la cycloaddition dipolaire 1–3

A theoretical study of the 1,3-dipolar cycloaddition reaction of: diazomethane with ethylene has been carried out by the LCAO-SCF-MO method. The potential energy hypersurface for the reaction and the electronic structure of the transition state have been investigated.     

Multifaceted palladium catalysts towards the tandem diboration-arylation reactions of alkenes

Novel Pd(2) (6+) compounds have been synthesized in high yield. These compounds and their Pd(2) (4+) counterparts as synthetic precursors mediate the diboration of vinylarenes and aliphatic 1-alkenes, and under mild and basic reaction conditions they produce a variety of 1,2-diboronate esters with excellent conversions and chemoselectivities. The presence of bis(catecholato)diboron (B(2)cat(2)) favours the reduction of Pd(III) to Pd(II), while the catalytic precursor of Pd(II) is transformed into Pd(0)-nanoparticles. An "in situ" catalytic tandem reaction has been designed to transform the diboronate intermediates into the monoarylated product, which after oxidative workup, provides the carbohydroxylated adduct. Eventually, the same catalyst performs both sequences with total conversion from the alkene.     

Chaos control and synchronization of fractional order delay‐varying computer virus propagation model

In the present article, the authors have studied the dynamical behavior of delay‐varying computer virus propagation (CVP) model with fractional order derivative, and it is found that the chaotic attractor exists in the considered fractional order system. In order to eliminate the chaotic behavior of fractional order delay‐varying CVP model, feedback controlmethod is used. This article also dealswith the synchronization between controlled and chaotic delay‐varying CVPmodel via active controlmethod. The fractional derivative is described in the Caputo sense. Numerical simulation results are carried out by means of Adams‐Boshforth‐Moultonmethod with the help ofMATLAB, and the results are successfully depicted through graphs .Copyright © 2015 John Wiley & Sons, Ltd.