Influence of Polarity and Activation Energy in Microwave–Assisted Organic Synthesis (MAOS)

The aim of this work was to determine the parameters that have decisive roles in microwave-assisted reactions and to develop a model, using computational chemistry, to predict a priori the type of reactions that can be improved under microwaves. For this purpose, a computational study was carried out on a variety of reactions, which have been reported to be improved under microwave irradiation. This comprises six types of reactions. The outcomes obtained in this study indicate that the most influential parameters are activation energy, enthalpy, and the polarity of all the species that participate. In addition to this, in most cases, slower reacting systems observe a much greater improvement under microwave irradiation. Furthermore, for these reactions, the presence of a polar component in the reaction (solvent, reagent, susceptor, etc.) is necessary for strong coupling with the electromagnetic radiation. We also quantified that an activation energy of 20–30 kcal mol⁻¹ and a polarity (μ) between 7–20 D of the species involved in the process is required to obtain significant improvements under microwave irradiation.     

化学法改性煤沥青脱除苯并芘的研究

在管式反应器中采用苯甲酸、聚乙二醇、固体古马隆树脂（S）、液体古马隆树脂（L）为添加剂来降低煤沥青中有害物质苯并芘的含量，以期使得煤沥青可绿色化应用。采用紫外-可见分光光度计分析煤沥青中苯并芘含量。考察了反应温度、反应时间、添加剂添加量、催化剂等工艺条件对添加剂脱除煤沥青中苯并芘的影响。结果表明，不同工艺条件能降低煤沥青中苯并芘的含量。在优化条件下，不同添加剂对苯并芘脱除率由高到低依次为：液体古马隆树脂、聚乙二醇、苯甲酸和固体古马隆树脂。分析其反应机理，这与催化剂的酸性相关，发生亲电取代反应。结果表明，液体古马隆树脂（L）在催化剂存在下对煤沥青中苯并芘脱除率可达73.0%，显示了良好的应用前景。     

Evaluation of Charged Defect Energy in Two-Dimensional Semiconductors for Nanoelectronics: The WLZ Extrapolation Method

Defects play a central role in controlling the electronic properties of two-dimensional (2D) materials and realizing the industrialization of 2D electronics. However, the evaluation of charged defects in 2D materials within first-principles calculation is very challenging and has triggered a recent development of the WLZ (Wang, Li, Zhang) extrapolation method. This method lays the foundation of the theoretical evaluation of energies of charged defects in 2D materials within the first-principles framework. Herein, the vital role of defects for advancing 2D electronics is discussed, followed by an introduction of the fundamentals of the WLZ extrapolation method. The ionization energies (IEs) obtained by this method for defects in various 2D semiconductors are then reviewed and summarized. Finally, the unique defect physics in 2D dimensions including the dielectric environment effects, defect ionization process, and carrier transport mechanism captured with the WLZ extrapolation method are presented. As an efficient and reasonable evaluation of charged defects in 2D materials for nanoelectronics and other emerging applications, this work can be of benefit to the community.     

Transformation of malonic acid adsorbed on a clay-mineral by gamma irradiation

The effect of clay on the radiolysis of malonic acid solutions was studied. The results showed an enhanced of decarboxylation rather than condensation reactions.     

A convenient strategy of dimerization by microwave heating and using 2,5-diketopiperazine as scaffold

A novel and convenient microwave-assisted dimerization of an active peptide compound using the DKPs as scaffold is described. The key reaction giving rise to the diketopiperazine scaffold is the intermolecular coupling. No epimerization was detected in the reactions used. Conventional and microwave heating of the reactions are compared. Synthesis by microwave irradiation gave the desired compounds in higher yields and in shorter reaction times than those obtained by conventional heating.     

HI—V族化合物半导体的高能重离子辐照缺陷研究·

用正电子湮没寿命谱技术研究了2.4×1O15/cm2、2.2×1016/cm2注量的85MeV19F离子辐照N型GaP和1.6×1016/cm 2注量的85MeV19F离子辐照P型InP所产生的辐照缺陷.结果表明:两种注量辐照在GaP中均产生较高浓度的单空位.其浓度随着辐照注量的增大而增加;辐照也在InP中产生较高浓度的单空位.     

半导体带电粒子探测器的研制及其在空间物理中的应用

阐述了空间辐射环境监测的意义,描述了半导体带电粒子探测器的研制及由其组成的望远镜系统在空间物理中的应用,并给出了用此探测器在卫星上进行地球辐射环境监测、太阳质子事件和地磁暴探测的部分结果.     

γ-辐照对纯Y_2SiO_5和Eu~(3+)∶Y_2SiO_5晶体光谱性能的影响

研究了γ-辐照前后纯Y2SiO5和Eu3+掺杂的Y2SiO5晶体吸收光谱的变化,辐照后,未退火和氢气退火的纯Y2SiO5晶体在260~270 nm和320 nm波段产生了附加吸收峰,分别是由F心和O-心的吸收引起的;经过空气退火的纯YSO晶体中,由于消除了氧空位,因此辐照后没有出现色心吸收峰。在Eu3+∶Y2SiO5晶体中,不但有相同的F心和O-心吸收峰,而且还有Eu2+离子在300 nm和390 nm的吸收峰。随着辐照剂量的增加,色心附加吸收峰增强。空气退火能减少Eu3+∶Y2SiO5晶体中的色心,而氢气退火能增加色心。     

放射性9C束流不同贯穿深度上的线能谱测量

为阐述放射性⁹C束流应用于治癌的物理基础, 运用一个球形生物组织等效正比计数器测量了⁹C束流不同贯穿深度上的线能谱, 得到了沿束流贯穿深度上的剂量平均线能分布. 将实验测量得到的线能谱转换成为不同传能线密度在吸收剂量中所占份额的分布, 得到了该⁹C束流在不同贯穿深度上的剂量平均传能线密度分布. 将生物组织等效正比计数器测量得到的与先前通过平行板正比计数器测量得到的该⁹C束流的剂量平均传能线密度分布进行比较, 发现: 在束流入射通道上, 两者测量数据符合很好, 而在束流Bragg峰附近⁹C离子的沉积区域, 由组织等效正比计数器测量得到的剂量平均传能线密度值大于由平行板正比计数器测量得到的值.     

Application of polymer-supported triphenyl phosphine in the palladium-catalyzed cyanation reaction under microwave conditions

A variety of aryl nitriles were prepared in excellent yields from the palladium acetate catalyzed coupling of aryl halides with Zn(CN)₂ using polymer-supported triphenyl phosphine as the ligand and dimethylformamide as solvent under microwave irradiation conditions.