Pd/C-catalyzed hydrodehalogenation of aromatic halides in aqueous solutions at room temperature under normal pressure

The hydrodehalogenation of aromatic halides, catalyzed by Pd/C in aqueous solutions, yields arenes in short reaction times at room temperature under normal pressure. The nature of the solvents has an important influence on the reaction rates and the activity of the catalyst. The catalyst shows the highest activity in water. In the hydrodechlorination of 4-chlorohypnone, it was in water that C-Cl bond was easier to be hydrogenated, and in isopropanol that C=O was easier to be hydrogenated. (C) 2004 Elsevier B.V. All rights reserved.

Synthesis of cyclic carbonates from CO2 and epoxides catalyzed by hexaalkylguanidinium halides

Hexaalkylguanidinium halides exhibit an efficient catalytic activity in the synthesis of cyclic carbonates from, epoxides and carbon dioxide. By this method cyclic carbonates can be obtained in a high yield and a high selectivity at a low temperature and atmospheric pressure. This procedure is easy for the product isolation and recycling of the catalyst.

液相体系芳香卤化物催化加氢降解研究

芳香卤化物是应用非常广泛的重要化工原料，多数具有强毒性和难以生物降解特性，对人类健康和自然环境造成了严重的威胁。催化加氢是一种先进、绿色处理技术，安全无毒物排放，降解产物还可以回收利用，受到研究者广泛关注。用催化加氢技术降解芳香卤化物具有应用价值和科学意义。 本文主要以Raney Ni为催化剂，氢气为氢源，研究了液相条件下，以氯苯为模型分子的催化加氢脱氯反应。详细讨论了在有机溶剂/水混合体系中溶剂、碱和温度等因素对催化剂活性和氯苯加氢脱氯的影响；探讨了催化剂失活的主要原因以及水促进催化剂活性和稳定性的原因；完善了一种适合降解氯代有机物的体系，并将其应用到了多氯代苯和持久性有机污染物

ANTHROPOGENIC ORGANIC CONTAMINANTS IN WATER AND SURFACE SEDIMENTS OF LARGE SHALLOW EUTROPHIC CHAOHU LAKE, CHINA

To characterize the contamination of anthropogenic organic contaminants in the aquatic environment of Chaohu Lake, China, 7 samples for both water and surface sediment were collected in the lake. Organic contaminants were extracted by solid phase extraction (SPE) and Soxhlet extraction from the water and surface sediment samples, respectively, and then analyzed by GC-MS. One hundred and twenty kinds of organic chemicals were detected in these samples including phenol, benzene series, benzaldehydes, ethanol, polycyclic aromatic hydrocarbons (PAHs), sulfur compounds, alcoholic halides, amines, ketones, esters, alkenes and alkanes. Among them, 13 kinds of chemicals were identified as priority pollutants listed by the U.S. Environmental Protection Agency (EPA), such as phthalate esters (PAEs) and PAHs. Besides, the concentrations of 19 of PAEs and PAHs including, priority pollutants identified were also determined. Bis(2-ethylhexyl)phthalate, the predominant component of the analyzed pollutants, was in the range from 72.34 ng g(-1) DW to 613.71 ng g(-1) DW, 14.80 ng L-1 to 47.05 ng L-1 in sediment and water, respectively. The results indicated that the northwest part of the lake was heavily polluted by domestic and industrial wastewater.

Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network

The alternate combinational approach of genetic algorithm and neural network (AGANN) has been presented to correct the systematic error of the density functional theory (DFT) calculation. It treats the DFT as a black box and models the error through external statistical information. As a demonstration, the AGANN method has been applied in the correction of the lattice energies from the DFT calculation for 72 metal halides and hydrides. Through the AGANN correction, the mean absolute value of the relative errors of the calculated lattice energies to the experimental values decreases from 4.93% to 1.20% in the testing set. For comparison, the neural network approach reduces the mean value to 2.56%. And for the common combinational approach of genetic algorithm and neural network, the value drops to 2.15%. The multiple linear regression method almost has no correction effect here.

Origins of magnetism in transition metal doped Cul

Cupric iodide is a p-type semiconductor and has a large band gap. Doping of Mn, Co, and Ni are found to make gamma-CuI ferromagnetic ground state, while Cr-doped and Fe-doped CuI systems are stabilized in antiferromagnetic configurations. The origins of the magnetic ordering are demonstrated successfully by the phenomenological band coupling model based on d-d level repulsions between the dopant ions. Furthermore, using a molecular-orbital bonding model, the electronic structures of the doped CuI are well understood. According to Heisenberg model, high-T-C may be expected for CuI:Mn and CuI:Ni if there are no native defects or other impurities.