Soft gluons in semi-inclusive deep inelastic experiments

The longitudinal and transverse properties of the QCD contribution to semi-inclusive deep inelastic scattering is worked out within the soft gluon resummation procedure. The Λ parameter needed to reproduce the data is in agreement with the value extracted from scaling violations. The intrinsic transverse momentum squared of a quark inside a proton is around 0.45 GeV². Predictions for the transverse correlations $\text{〈}\text{p}{}_{\mathrm{1\perp }}\text{·}\text{p}{}_{\mathrm{2\perp }}\text{〉}$ of two outgoing pions are guven.     

Field diffusion-like representation and experimental identification of a dynamic magnetization property

So as to fuse dynamic magnetization properties of soft materials with the electromagnetism theory, we investigate the inclusion of microscopic reversal processes related to domains and walls in macroscopic Maxwell equations. We first introduce a model for independent walls and the unidirectional motion mechanism; then we characterize one sample with measurements and analytical calculations in case of one-dimensional linear problems.     

Carbon—Hydrogen Bonds of DNA Sugar Units as Targets for Chemical Nucleases and Drugs

This review article focuses on the molecular aspects of DNA cleavage by synthetic chemical nucleases (transition metal complexes endowed with redox properties and DNA affinity) and natural drugs (cytotoxic agents such as bleomycins or enediynes). Unlike deoxyribonucleases, which catalyze the nucleophilic attack of water on the phosphorus atom of a particular phosphodiester entity, these nonhydrolytic DNA-cleavers are able to oxidize the sugar units, generally by hydrogen atom abstraction. Examples of oxidative attack on each of the five different C? H bonds of deoxyribose are known, depending on the nature, structure, type of activation, or mode of DNA interaction of the DNA-cleaver. Further evolution at the site of the initial lesion leads to the release of bases, oxidized deoxyribose units, or oxidized sugar fragments appended to the base or the terminal phosphate. In most cases the loss of a part (at least) of a nucleoside, with the concomitant loss of one base information, primarily induces the cleavage of the DNA strand. For both types of DNA cleavage reagents studied within the two last decades, the modes of activation and DNA binding are presented, as well as the details on the mechanism of deoxyribose oxidative degration. Because of the need for highly efficient and highly specific reagents, the development of new artificial and selective DNA cleavers, supported by an improved knowledge of these different mechanisms of DNA cleavage, is to-day a challenging area in the rational design of antitumoral or antiviral agents, as well as in the field of molecular biology.     

Amphoteric doping of carbon nanotubes by encapsulation of organic molecules: electronic properties and quantum conductance

In order to investigate and optimize the electronic transport processes in carbon nanotubes doped with organic molecules, we have performed large-scale quantum electronic structure calculations coupled with a Green's function formulation for determining the quantum conductance. Our approach is based on an original scheme where quantum chemistry calculations on finite systems are recast to infinite, non-periodic (i.e., open) systems, therefore mimicking actual working devices. Results from these calculations clearly suggest that the electronic structure of a carbon nanotube can be easily manipulated by encapsulating appropriate organic molecules. Charge transfer processes induced by encapsulated organic molecules lead to efficient n- and p-type doping of the carbon nanotube. Even though a molecule can induce p and n doping, it is shown to have a minor effect on the transport properties of the nanotube as compared to a pristine tube. This type of doping therefore preserves the intrinsic properties of the pristine tube as a ballistic conductor. In addition, the efficient process of charge transfer between the organic molecules and the nanotube is shown to substantially reduce the susceptibility of the pi electrons of the nanotube to modification by oxygen while maintaining stable doping (i.e., no dedoping) at room temperature.     

Theoretical study of the interaction between a high-valent manganese porphyrin oxyl-(hydroxo)-Mn(IV)-TMPyP and double-stranded DNA

Cationic porphyrin derivatives such as meso-tetrakis(4-N-methylpyridinium)porphyrin, TMPyP, have been shown to interact with double-stranded DNA. The manganese derivative, Mn(III)-TMPyP, activated by an oxygen donor like potassium monopersulfate, provides an efficient DNA-cleaving system. Previous experimental work1 has shown that DNA cleavage by the Mn(III)-TMPyP/KHSO(5) system was due to an oxidative attack, within the minor groove of B-DNA, at the C5' or C1' carbons of deoxyribose units. The aim of this study was to use molecular modeling to elucidate the specificity of the interactions between the transient active species oxyl-Mn(IV)-TMPyP and the DNA target. Geometric parameters, charges, and force field constants consistent with the AMBER 98 force field were calculated by DFT methods. Molecular modeling (mechanics and dynamic simulations) were performed for oxyl-(hydroxo)-Mn(IV)-TMPyP bound in the minor groove of the dodecamer d(5'-TCGTCAAACCGC)-d(5'-GCGGTTTGACGA). Geometry, interactions, and binding energy of the metalloporphyrin located at the A.T triplet region of the dodecamer were analyzed. These studies show no significant structural change of the DNA structure upon ligand binding. Mobility of the metalloporphyrin in the minor groove was restrained by the formation of a hydrogen bond between the hydroxo ligand trans to the metal-oxyl and a DNA phosphate, restricting the access of the oxyl group to the (pro-S) H atom at C5'.     

Preparation and characterization of cationic poly(n-isopropylacrylamide) copolymer latexes

Cationic poly(N-isopropylacrylamide) (NIPAM) copolymer latexes have been prepared at 70°C using methylene-bisacrylamide (MBA) as the crosslinking agent,2-2′-azobis-(2-amidinopropane hydrochloride) (V50) as the initiator and in the presence of 2-aminoethyl-methacrylate hydrochloride (AEM). It was found that the concentration of AEM plays a major role in the polymerization kinetics and particle nucleation. However, too high a concentration (2–5 mol%/NIPAM) caused the latex to be polydispersed together with the production of large amounts of polyelectrolytes. The presence of surface amino groups on the final particles under the protected form was revealed both by an ultraviolet spectrometry and nuclear magnetic resonance methods. It was indirectly evidenced through the electrophoretic mobility behavior of the latex particles (below and above the lower critical solubility temperature of the poly(NIPAM)) as well as by their stability against a monovalent electrolyte.     

Activation catalytique des réactifs de grignard par les complexes du nickel en sèrie organosilicièe : II. Rèduction des organosilanes fonctionnels avec les rèactifs de grigrand saturès

A silicon deuteride DH exchange reaction demonstrates the reductive characteristics of saturated Grignard reagents catalytically activated by nickel complexes. Application of this reaction to the organosilanes R₁R₂R₃SiX(X=OCH₃,F,Cl) provides a new method for their reduction.

The reduction takes place with retention of configuration at the silicon atom for methoxy. and fluorosilanes. However inversion of configuration occurs in the case of chlorosilanes.The new type of reaction can also be used for the reduction of vinylsilanes

The results show the reductive properties of the Ni-H bond formed by β-elimination of the Ni-R intermediate.     

A minor groove binding copper-phenanthroline conjugate produces direct strand breaks via beta-elimination of 2-deoxyribonolactone

Copper-phenanthroline complexes and their conjugates are useful reagents for studying nucleic acid interactions. Although DNA cleavage by such complexes was discovered more than 20 years ago, significant questions remain unanswered regarding the chemical mechanism(s) by which DNA is damaged. Kinetic evidence is provided, which demonstrates that the major pathway for DNA damage by a minor groove binding molecule conjugated to copper phenanthroline (6) involves C1'-oxidation. Additional experiments using 6 and a DNA substrate containing 2-deoxyribonolactone (1) show that direct strand breaks are produced via beta-elimination from 1. These studies support the original mechanism for DNA damage by copper phenanthroline put forth by Sigman and a more recent proposal concerning the mechanism for direct strand break formation.     

关于双光束红外光谱在气固相多相催化反应实时原位表征中气相校正的讨论（英文）

正In a recent contribution [1] to this journal, Guo and co-workers reported on the design of a dual beam FT-IR spectrometer system aiming, among others, at totally removing the contribution of gas-phase species during operando studies of heterogeneous catalytic reactions. The system consists of two identical cells located in two separate FT-IR spectrometers, one being loaded with a catalyst wafer and the other one being