Unraveling the reactivity of a cationic iminoborane: avenues to unusual boron cations

A cationic terminal iminoborane [Mes*N B ← IPr₂Me₂][AlBr₄] (3⁺[AlBr₄]⁻) (Mes* = 2,4,6-tri-tert-butylphenyl and IPr₂Me₂ = 1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene) has been synthesized and characterized. The employment of an aryl group and N-heterocyclic carbene (NHC) ligand enables 3⁺[AlBr₄]⁻ to exhibit both B-centered Lewis acidity and BN multiple bond reactivities, thus allowing for the construction of tri-coordinate boron cations 5⁺–12⁺. More importantly, initial reactions involving coordination, addition, and [2 + 3] cycloadditions have been observed for the cationic iminoborane, demonstrating the potential to build numerous organoboron species via several synthetic routes.

An NHC-stabilized aryliminoboryl cation exhibits both boron-centered Lewis acidity and multiple bond reactivity and could be utilized as an effective synthon for unusual cationic boron species.     

Techniques and Algorithms for Hepatic Vessel Skeletonization in Medical Images: A Survey

Hepatic vessel skeletonization serves as an important means of hepatic vascular analysis and vessel segmentation. This paper presents a survey of techniques and algorithms for hepatic vessel skeletonization in medical images. We summarized the latest developments and classical approaches in this field. These methods are classified into five categories according to their methodological characteristics. The overview and brief assessment of each category are provided in the corresponding chapters, respectively. We provide a comprehensive summary among the cited publications, image modalities and datasets from various aspects, which hope to reveal the pros and cons of every method, summarize its achievements and discuss the challenges and future trends.     

固定化脂质体色谱研究中药复方的细胞膜通透性成分及其质量控制

提出了固定化脂质体色谱(immobilized liposome chromatography,ILC)研究中药复方的细胞膜通透性成分及其质量控制的方法。以当归补血汤及其组分为例,考察了它们在ILC色谱柱上的分离效果;当归补血汤水提取液和75％乙醇提取液在ILC色谱柱上各有8个保留峰,当归水提取液、甲醇提取液和75％乙醇提取液在ILC色谱柱上分别有3、6、9个保留峰,黄芪水提取液、甲醇提取液和75％乙醇提取液在ILC色谱柱上各有7个保留峰;建立了当归补血汤及其组分中阿魏酸和蒿本内酯的定量分析方法,当归补血汤水提取液和75％乙醇提取液中阿魏酸的含量分别为0．0743％和0．0688％,蒿本内酯的含量分别为0．0472％和0．457％,当归水提取液和75％乙醇提取液中阿魏酸的含量分别为0．0694％和0．0691％,蒿本内酯的含量分别为0．0781％和0．455％。     

Removal of phosphate from aqueous solution by zeolite synthesized from fly ash

Fifteen Chinese fly ashes were converted hydrothermally into zeolites, and phosphate immobilization capacity (PIC) of the synthesized zeolites and the corresponding raw fly ashes were determined using an initial phosphate concentration of 1000 mg/L. Results showed that there was a remarkable increase in PIC (from 1.2 to 7.6 times) following the synthesis process. Fractionation of immobilized phosphorus indicated that Fe+Al-P increased most significantly and consistently among all the phosphorus fractions following the conversion of fly ash to zeolite. The PIC and Ca+Mg-P were closely related to Ca content (with r values of 0.9683 and 0.9651, respectively) rather than Mg content (with r values of 0.3920 and 0.3212, respectively). The r values of PIC and Fe+Al-P with Fe content (with r values of 0.4686 and 0.6385, respectively) were higher than those with Al content (with r values of -0.7857 and -0.3770, respectively). Although calcium and iron components were mainly involved in phosphate immobilization, there was no significant change of Ca and Fe content following the conversion of fly ash to zeolite. Increase in dissociated Fe(2)O(3) and specific surface area probably accounted for the enhancement in PIC of synthesized zeolites compared with corresponding fly ashes. The PIC value of zeolites showed a significant correlation with dissociated Fe(2)O(3) (r=0.6186). The specific surface area increased 26.0-89.4 times as a result of the conversion of fly ash to zeolite. The maximum removal of phosphate occurred within different pH ranges for zeolites which were synthesized from high, medium and low calcium fly ashes and this behavior was explained by the reaction of phosphate with calcium and iron components.     

H原子与CO2分子碰撞的化学反应与能量转移

Collisions between hot H atoms and CO2 molecules were studied experimentally by time-resolved Fourier transform infrared emission spectroscopy. H atoms with three translational energies, 174.7, 241.0 and 306.2 kJ/mol respectively, were generated by UV laser photolysis to initiate a chemical reaction of H+CO2!OH+CO. Vibrationally excited CO (v≤2) was observed in the spectrum, where CO was the product of the reaction. The highly efficient T-V energy transfer from the hot H atoms to the CO2 was verified too. The highest vibrational level of v=4 in CO2 (v≤3) was found. Rate ratio of the chemical reaction to the energy transfer was estimated as 10.     

铅硫二元团簇Pb~nS~n~-~1^+ (n=2～4)的从头算研究

用密度泛函方法,对铅硫团簇Pb~nS~n~-~1^+(n=2～4)的各种可能的异构体进行计算。结果表明异构体Pb~S^+(C~2~v)、Pb~3S~2^+(C~2~v)和Pb~4S~3^+(C~3~v)最为稳定,是该类团簇系列中最稳定的存在形式。同时,该类团簇的最低空轨道(LUMO)能量较低,容易得到电子,表明其相应的中性团簇也能稳定存在。     

IVSPlat 1.0: an integrated virtual screening platform with a molecular graphical interface

Background  

The virtual screening (VS) of lead compounds using molecular docking and pharmacophore detection is now an important tool in drug discovery. VS tasks typically require a combination of several software tools and a molecular graphics system. Thus, the integration of all the requisite tools in a single operating environment could reduce the complexity of running VS experiments. However, only a few freely available integrated software platforms have been developed.     

红外辐射多相复合粉体常温发射率的提高及波段宽化

通过多相成分分析, 以镁铝硝酸盐、正硅酸乙酯、钛酸四丁酯和氧氯化锆等为原料, 采用溶胶\|凝胶燃烧法合成了新型复相氧化物粉体, 研究了Ni和Fe离子掺杂及粉体细化对红外辐射率的提高及波段宽化的影响. XRD物相分析发现, 在1100～1200 ℃范围内煅烧可获得结晶良好的氧化物粉体, 该粉体的结构为堇青石及金红石等多相结构. 采用碳酸氢铵为pH调节剂与使用氨水相比, 粒子中位粒径有显著减小. 红外辐射性能显示, 在1～22 μm的宽波段内, 该复合粉体均具有很高的红外发射率, 在10 μm附近其红外发射率达到98%. 同时Ni及Fe离子的掺杂及粉体细化可引起堇青石晶格畸变, 增强了材料的非简谐效应, 从而有利于复合粉体红外辐射率的提高.     

适用小分子化合物MALDI分析的基质研究

基质辅助激光解吸电离技术（matrix assisted laser desorption/ionization,MALDI）是20世纪80年代发展起来的一种应用于质谱分析的电离化技术。MALDI技术在生物大分子的分析和检测方面获得了良好的应用。由于受有机基质分子的干扰,MALDI在小分子化合物分析方面的应用受到很大的限制。近年来为解决这一问题,一些用于MALDI分析的新型材料被设计和开发出来。这些新型材料主要包括：碳、硅、纳米金属等无机材料和新型有机分子等。除此之外,在传统基质中添加表面活性剂和对分析物衍生化等方法也被成功应用于小分子化合物的MALDI质谱分析中。本文对这些可应用于小分子化合物分析的新型MALDI基质进行了综述和展望。