Photoredox mediated CN cross coupling of sulfoximines with aryl iodides

A new photoredox-catalyzed CN coupling reaction of sulfoximines with aryl halides has been developed for a general N-arylation of sulfoximines. The reactions proceed in the presence of visible light with high levels of chemoselectivity and a wide range of functionality is tolerated. There is a rapidly increasing interest in sulfoximines as pharmacophores in drug discovery and this new method offers potential in terms of high functional group tolerance and late-stage functionalization of compounds.     

He—HF体系的结构和分析势能函数

利用Ｇｕａｓｓｉａｎ９４程序和ＱＣＩＳＤ／６－３１１＋＋Ｇ方法得到Ｈｅ－ＨＦ和Ｈｅ－ＦＨ两种线性平衡结构,计算出了这两种弱结合分子的结构参数、离解能和二阶力常数。在此基础上,利用多体项展式方法民出Ｈｅ－ＨＦ（Ｘ＾１Σ＾＋）体系的分析势能函数,得到的势能面准确地再现了Ｈｅ－ＨＦ和Ｈｅ－ＦＨ两种线性结构。     

The use of passive sampling to monitor spatial trends of volatile organic compounds (VOCs) at an industrial city of Turkey

Ambient concentrations of volatile organic compounds (VOCs) were measured using passive sampling technique at 49 sampling points in Kocaeli, an important industrial city in Turkey. Air samples were analyzed using thermal desorption (TD) and gas chromatography/flame ionization detectors (FID). Concentrations of benzene, toluene, ethylbenzene, m/p-xylenes, and o-xylene (BTEX), 1,3,5-trimethylbenzene, n-propylbenzene, 3-ethyltoluene, and 4-ethyltoluene were investigated to determine their spatial distribution and source apportionment. Concentrations of ΣBTEX ranged from 3.7 to 335.5 μg/m³. Among all the VOC species, m/p-xylene and toluene have the highest concentration. The spatial distributions for BTEX concentrations showed characteristic patterns: high concentrations were typically found along major roads, city centres, and near industrial plants. Pollution sources potentially affecting concentrations were identified using statistical analyses. The results of factor analysis indicated that vehicle exhaust and industrial activity were the predominant emission sources of the VOCs.     

Water-soluble green perylenediimide (PDI) dyes as potential sensitizers for photodynamic therapy

[reaction: see text] A series of water-soluble green perylenediimide (PDI) dyes have been synthesized. On red light excitation, these dyes were shown to be efficient generators of singlet oxygen, and in cell culture media, they were shown to display significant light-induced cytotoxic effects on the human erythroleukemia cell line (K-562). It appears that highly versatile PDI dyes are likely to find new applications in photodynamic therapy.     

Polyhedral Analysis for Concentrator Location Problems

The concentrator location problem is to choose a subset of a given terminal set to install concentrators and to assign each remaining terminal node to a concentrator to minimize the cost of installation and assignment. The concentrators may have capacity constraints. We study the polyhedral properties of concentrator location problems with different capacity structures. We develop a branch and cut algorithm and present computational results.     

系综Monte Carlo方法

本文系统地给出了Monte Carlo模拟的一般方法在各种系综条件下的表述以及它们的算法。     

Development of enhanced ultrafiltration methodologies for the resolution of racemic benzoin

In the scope of achieving the separation of chiral molecules, enzyme enhanced ultrafiltration (EEUF), a new method based on polymer enhanced ultrafiltration (PEUF), utilizing apoenzymes as ligands, was developed. Benzoin was chosen as the model chiral molecule. Bovine serum albumin (BSA) and apo form of benzaldehyde lyase (BAL) (E.C. 4.1.2.38) were used as chiral ligands in PEUF and EEUF experiments, respectively. In order to bind to the target enantiomer well, the addition of ligand to the benzoin solution was followed by ultrafiltration. With the use of BSA as ligand, adaptation of PEUF for chiral target molecules and process parameter optimization was carried out; whereas, in EEUF studies the effect of ligand concentration was focused on. In PEUF experiments, although total benzoin retention values reached to 48.7% and 41.3% at pH 10, for 15% (v/v) PEG 400 and 30% (v/v) DMSO cosolvents, respectively; obtained enantiomeric excess (ee) % values were all less than 20%. In EEUF experiments, at BAL concentrations greater than 158 ppm, total benzoin retention and ee% remained constant at ca. 75% and 60%, respectively. On the other hand, at 61 ppm BAL concentration, total benzoin retention was kept at ca. 75%, but ee% decreased to ca. 30%, probably due to the nonspecific binding of benzoin to DNA and other proteins. Thus, the method developed enzyme enhanced ultrafiltration, functioned with its intended purpose effectively in chiral separation.