Experimental and molecular modeling investigation of (E)-N-{2-[(2-hydroxybenzylidene)amino]phenyl}benzenesulfonamide

The Schiff base compound (E)-N-{2-[(2-hydroxybenzylidene)amino]phenyl}benzenesulfonamide has been synthesized and characterized by IR, NMR and Uv-vis spectroscopies, and single-crystal X-ray diffraction technique. In addition, quantum chemical calculations employing density functional theory (DFT) method with the 6–311++G(d,p) basis set were performed to study the molecular, spectroscopic and some electronic structure properties of the title compound, and the results were compared with the experimental findings. There exists a good correlation between experimental and theoretical data. Enol-imine/keto-amine tautomerization mechanism was investigated in the gas phase and in solution phase using the polarizable continuum model (PCM) approximation. The energetic and thermodynamic parameters of the enol-imine?→?keto-amine transfer process show that the single proton exchange is thermodynamically unfavored both in the gas phase and in solution phase. However, the reverse reaction seems to be feasible with a low barrier height and is supported by negative values in enthalpy and free energy changes both in the gas phase and in solution phase. The solvent effect is found to be sizable with increasing polarity of the solvents for the reverse reaction. The predicted nonlinear optical properties of the compound are found to be much greater than those of urea.     

Nuclear quantum effects in calculated NMR shieldings of benzene; a Feynman path integral study

The Feynman path integral Monte Carlo approach has been coupled to the gauge including atomic orbital formalism in order to analyse the absolute magnetic shieldings of the benzene nuclei under the conditions of thermal equilibrium. The Hamiltonian employed in the derivation of ensemble averaged NMR quantities is of the Hartree-Fock type. The basis set used is of 6–31G quality. The spatial delocalization of the atoms leads to a deshielding of both types of benzene nuclei relative to the shieldings experienced at the minimum of the potential energy surface. This deshielding has to be traced back to bond length elongations in thermal equilibrium. The influence of the nuclear fluctuations on the NMR parameters of benzene is quantum driven up to temperatures of 400 K; classical fluctuations are of minor importance in this low-temperature window.     

Spectroscopic nuclear quadrupole moments

A ‘year-2001’ set of nuclear quadrupole moments, Q, is presented. Compared to the previous, ‘year-1992’ set, a major revision of the value or a considerable improvement of the accuracy is reported for ⁶ ₃Li, ₇N, ¹⁹ ₉F (197 keV, I = 5/2), ₁₁Na, ₁₃Al, ₂₁Sc, ₂₂Ti, ₂₆Fe (14 keV, I = 3/2 Mössbauer state), ₃₁Ga, ₃₂Ge, ⁷⁷ ₃₄Se (250 keV, I = 5/2 state), ₃₅Br, ₃₆Kr, ₃₇Rb, ₃₉Y, ₄₀Zr, ¹⁰⁰ ₄₅Rh, ₅₀Sn (24 keV, I = Mössbauer state), ₅₃I, ₅₄Xe, ₅₅Cs and ₈₃Bi.     

Laser-induced condensation in colloid—polymer mixtures

We study a mixture of hard sphere colloidal particles and non-adsorbing polymers exposed to a plane wave external potential which represents a three-dimensional standing laser field. With computer simulations and density functional theory we investigate the structure and phase behaviour using the simple Asakura-Oosawa model. For varying laser wavelength λ we monitor the emergence of structure in response to the external field, as measured by the amplitude of the oscillations in the one-body density distribution. Between the ideal gas limit for small λ and the bulk limit of large λ there is a non-monotonic crossover that is governed by commensurability of λ and the colloid diameter. The theoretical curves are in good agreement with simulation results. Furthermore, the effect of the periodic field on the liquid-vapour transition is studied, a situation that we refer to as laser-induced condensation. Above a threshold value for λ the theoretical phase diagram indicates the stability of a ‘stacked’ fluid phase, which is a periodic succession (in the beam direction) of liquid and vapour slabs. This partially condensed phase causes a splitting of the liquid-vapour binodal leading to two critical and a triple point. All our predictions should be experimentally observable for colloid-polymer mixtures in an optical resonator.     

Antioxidant Activities of Some New Chromonyl-2,4-Thiazolidinediones and Chromonyl-2,4-Imidazolidinediones Having Chromone Cores

The antioxidant properties of 11 new synthesized chromonyl-2,4-thiazolidinediones and chromonyl-2,4-imidazolidinediones (CBs) were investigated. The antioxidant activities and mechanisms of the CBs interaction with reactive oxygen species (ROS) were clarified using various in vitro antioxidant assay methods including superoxide anion radical ( $ \mathrm{O}\overline{{}_2^{\bullet }} $ ), hydroxyl radical (HO^?), 1,1-diphenyl-2-picryl-hydrazyl free radical (DPPH^?) scavenging activity and the iron (II)-ferrozine complex formation. The potassium superoxide/18-crown-6 ether dissolved in dimethylsulfoxide (DMSO) was applied as a source of superoxide anion radical. Hydroxyl radicals were produced in the Fenton-like reaction Fe(II)+H₂O₂. Chemiluminescence, spectrophotometry, and electron paramagnetic resonance (EPR) spectroscopy using 5,5-dimethyl-1-pyrroline-1-oxide (DMPO) as spin trap were applied as the measurement techniques. The CBs examined that exhibited good free radical scavenging activity also showed strong total antioxidant power capacity. Possible mechanisms of antioxidation are proposed to explain the differences in the experimental results between the chromone derivatives with imidazolidine-2,4-dione ring and those with thiazolidine-2,4-dione ring. In conclusion, some of the new CBs are promising to be applied as inhibitors of free radicals.     

Confined colloidal crystals in and out of equilibrium

Recent studies on confined crystals of charged colloidal particles are reviewed, both in equilibrium and out of equilibrium. We focus in particular on direct comparisons of experiments (light scattering and microscopy) with lattice sum calculations and computer simulations. In equilibrium we address buckling and crystalline multilayering of charged systems in hard and soft slit confinement. We discuss also recent crystalline structures obtained for charged mixtures. Moreover we put forward possibilities to apply external perturbations, in order to drive the system out of equilibrium. These include electrolyte gradients as well as the application of shear and electric fields.     

Radiometry and Radiation Efficiency of Twisted Gaussian Schell-Model Sources

Wavefields endowed with the coherence-induced property of optical twist have recently attracted a good deal of theoretical and experimental attention. We present the generalized radiometric theory of fields generated by twisted Gaussian Schell-model sources. The effects introduced by the novel, rotationally symmetric, twist phenomenon in the radiant intensity, generalized radiance, radiant emittance (irradiance), and the radiation efficiency are assessed. The radiance becomes directionally skewed as a result of the twist, whereas the radiant intensity remains axially symmetric. The twist reduces the radiation efficiency and broadens the radiation distribution, in agreement with the notion that the twist decreases the effective coherence. Several special cases, such as quasihomogeneous sources, are analyzed in detail. The radiometric results, which are physically consistent with the superposition models of twisted sources, are demonstrated by illustrative examples.     

Inactivation of Escherichia coli by alternative electric current in rivers discharged into sea

Inactivation effect of alternative electric current on Escherichia coli ATCC 25922 and fecal E. coli MAAG 1405 found resistant to antibiotics was examined in water samples collected from Ayamama River, Sar?su River, and their discharge points into sea and from Black Sea and Marmara Sea. In addition to water samples, lauryl sulfate broth was used as an organic rich medium. Both test strains were inactivated within 1–3 min in media containing marine waters (1 A), 5–10 min in Ayamama River water (1 A), 5 min in Sar?su River water (0.5 A), 20–35 min in lauryl sulfate broth (1 A) by applying alternative electric current.     

10kW连续波固体推进剂燃烧驱动CO2气动激光实验研究

 简要介绍了固体推进剂燃烧驱动连续波CO₂气动激光系统的工作原理及其突出特点，对组成10kW实验系统的各主要部件——固体推进剂燃气发生器、超音速掺混室、喷管 排、谐振腔等作了简要说明,利用该实验系统进行了上百次成功的测量或打靶实验,并对主要实验结果进行了总结分析。