腺嘌呤-5-溴尿嘧啶复合物中的卤键

利用从头算和密度泛函理论研究了腺嘌呤(A)-5-溴尿嘧啶复合物中(T+)中的键合模式. 研究结果表明，T+中的Br原子同时与A分子中的氨基氢和氮原子存在弱的相互作用，在这种结合模式中，Br原子与亲核基团H正面结合，同时与亲电基团N侧面结合，分别形成氢键和卤键.静电势分析发现：T+中的Br原子与A中的N7 (或N1)是通过静电相互吸引的. Br与N原子之间的相互作用通过分子中的原子理论得以证实. 关键点的拓扑参数显示卤键是闭壳层相互作用. 自然键轨道分析说明，A中N原子上孤对电子的电荷主要转移到C{Br的反     

Synthesis, Crystal Structure and Luminescence of a Novel One-dimensional Silver(I)Sulfonate Complex with Pyrazine Ligand

The title complex,[Ag2(L1)2(Pyr)·2.5H20]1(L1=6-amino-1-naphthalenesulfonate anion,Pyr=pyrazine),has been synthesized and characterized by single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group P1,with a=7.339(5),b=13.105(5),c=14.097(5)(A),α=84.377(5),β=76.921(5),γ=79.628(5)°,V= 1296.7(11)(A°)3,C48H50Ag4N8O17S4,Mr =1570.68,Z=1,Dc=2.011 g/cm3,/μ= 1.732 mm-1,F(000)=782,S=1.148,the final R=0.0436 and wR=0.1181 for 4130 observer reflections(I＞20(I)).Compound 1 shows a rare one- dimensional(1D)double chain, and the chains are further connected through secondary bonding,hydrogen bonds, and π-π interactions to generate a three-dimensional(3D)supramolecular structure.The luminescent property of 1 was also studied in the solid state at room temperture.     

Si(111)分子束外延生长时RHEED强度振荡的观察

本文报道用反射式高能电子衍射的强度振荡测量来观察Si(111)衬底上分子束外延的生长行为,观察到了双原子层的振荡模式。振荡的衰减和恢复特性不同于Si(100)衬底上的生长行为,而同GaAs分子束外延时的特性非常相似。 关键词：     

用RHEED强度振荡锁相外延控制Ge/Si超晶格的生长

观察了Ge,Ge/Si交替外延时的反射式高能电子衍射(RHEED)强度振荡现象,并由此研究了Si(100)和Si(111)衬底上分子束外延Ge,Ge/Si超薄叠层的生长行为和生长特性。利用RHEED强度振荡,锁相控制生长了Ge(2ML)/Si(2ML),Ge(4ML)/Si(4ML)超薄超晶格。 关键词：     

Crystallization kinetics and the fine morphological evolution of poly(ethylene oxide)/ionic liquid mixtures

The overall crystallization kinetics and spherulite morphologies of miscible poly(ethylene oxide)(PEO)/1-butyl-3-methylimidazolium hexafluorophosphate([BMIM][PF_6]) mixtures were studied by differential scanning calorimetry(DSC),polarized optical microscopy(POM) and rheological measurements. The finer crystal structures were further detected by wide angle X-ray diffraction(WAXD) and small angle X-ray scattering(SAXS). Crystallization of PEO is largely suppressed by [BMIM][PF_6] addition especially at higher ionic liquid(IL) concentrations above 20 wt%. Both the overall crystallization rate and the spherulite growth decrease with the increase of IL content and crystallization temperature; however, the crystallization mechanism keeps unchanged as evidenced by the similar Avrami exponent n and WAXD results. The addition of [BMIM][PF_6] could induce more nuclei to some extent, but the induction time of crystallization is evidently prolonged,and a linear to non-linear transition of the spherulite growth(R ∝ t to R ∝ t~(1/2)) can be observed. At higher IL concentration,the spherulite texture changes apparently from particular serrated to branch surface due to the diffusion-controlled growth and the dilution effect, which also as a main factor contributes to the increasing trend of the long period of crystals.     

五种中药中微量元素及重金属元素的含量分析

用微波消解-原子吸收分光光度法对巴戟天、大黄、陈皮、板蓝根、茯苓等5种中药材中的7种金属微量元素进行了含量分析。结果表明,该法的线性良好,重现性在3.3%~11%之间,精密度在2.6%以内,回收率满足定量分析要求;5种药材中铅均未超标,茯苓中镉超出国家标准;5种药材里的铜含量均有超标,其中,巴戟天超标最严重;铁在5种药材中的含量最高,其中以巴戟天含量最为丰富,达到了746.750 mg/kg,其次是锌和锰,铬的含量最少。结论:对5种药材中铜均出现超标,虽然在边缘位置,但应该予以重视;巴戟天中丰富的铁元素,可能在防止癌变发生和发展中起到一定功效。     

Boron-doped Covalent Triazine Framework for Efficient CO2 Electroreduction

Converting CO₂ into chemicals with electricity generated by renewable energy is a promising way to achieve the goal of carbon neutrality. Carbon-based materials have the advantages of low cost, wide sources and environmental friendliness. In this work, we prepared a series of boron-doped covalent triazine frameworks and found that boron doping can significantly improve the CO selectivity up to 91.2% in the CO₂ electroreduction reactions(CO₂RR). The effect of different doping ratios on the activity by adjusting the proportion of doped atoms was systematically investigated. This work proves that the doping modification of non-metallic materials is a very effective way to improve their activity, and also lays a foundation for the study of other element doping in the coming future.     

含硫醚结构均苯型聚酰亚胺的合成及表征

以4,4′-二氨基二苯硫醚(SDA)和均苯四酸酐(PMDA)为原料,通过溶液缩聚法-热酰亚胺/化学酰亚胺化的方法制备了一种含硫醚结构均苯型聚酰亚胺.利用高级旋转流变仪建立了在线跟踪反应进程的方法,采用热失重分析仪研究反应条件对热酰亚胺化及化学酰亚胺化法的影响,这些方法的建立为进一步制备高性能的聚酰亚胺提供有效的实验手段.采用小角激光光散射法、红外光谱、元素分析、接触角仪、DSC等方法对聚合物的结构与性能进行表征.结果显示,硫醚结构的引入,可有效改善聚合物薄膜的表面性能,其与铜箔之间的粘附功明显大于传统聚酰亚胺,在无胶挠性线路板应用方面显示出较好的应用前景.所获聚合物的Mw为(6.7±1.6)×104,分解温度均高于560℃;DSC的结果显示所制备的两种酰亚胺化聚合物均具有较高的玻璃化转变温度,相比之下,化学酰亚胺化更有利于获得高酰亚胺化程度的聚合物,产物的玻璃化转变温度也更高.     

基于信息显著性差异的绿色产业评价指标筛选模型及实证

依据广义的绿色产业内涵,通过信息显著性差异与信息冗余分析定量筛选指标,建立了包括绿色生产指标层、绿色生态环境指标层、绿色消费方式指标层的大连市绿色产业评价指标体系。本文的创新与特色一是通过负载系数大小差异进行信息显著性分析,删除负载系数小、对综合评价结果影响弱的指标。克服了现有研究先进行相关分析剔除冗余指标,再利用负载系数大小差异筛选出反映信息显著性大的指标的弊端。事实上,指标间较高的相关性是计算负载系数的必要前提。因此,利用负载系数筛选指标前是不可进行指标的相关分析降低指标间的相关性的。二是通过结合专家知识经验辨析指标的实际含义,仅对反映信息可能重复的指标使用相关分析,剔除同指标层内相关系数较大的两个指标中反映指标层信息能力相对较弱的指标。克服了仅仅通过相关系数不能准确衡量指标间信息重复程度的弊端。研究结果表明,最终建立的指标体系通过25．68％的指标反映了97．09％的原始信息。通过与同类的指标体系进行对比,对大连市绿色产业评价指标体系的合理性做了进一步的分析。     

Metal Chemical Vapor Deposition: Design and Synthesis of New Source Reagents for Osmium Thin Films

Treatment of β-diketone ligands, such as hfacH (hexafluoroacetylacetone) or tmhdH (2,2-dimethyl-3,5-heptanedione), with binary metal carbonyls Ru3(CO)12 or Os3(CO)12 in a stainless steel autoclave at elevated temperature afforded the corresponding mononuclear Ru or Os complexes 1, 2 and 3 in good yields. A second type of mononuclear Os CVD source reagent 4 has also been obtained from a reaction of Os3(CO)12 with 3 eq. of iodine under CO atmosphere. These four Ru and Os CVD source complexes are all relatively stable and highly volatile; thus, they can be utilized for depositing the respective metal thin-films with overall quality comparable or better than those deposited using the commercially available source reagents. The surface morphology, the purity and the crystallinity were identified by SEM micrograph, X-ray photoelectron spectroscopy, conductivity measurement and powder XRD, respectively. Possible reaction mechanisms leading to the formation of the metal deposit are presented.