Triazole and Benzotriazole Derivatives as Novel Inhibitors for p90 Ribosomal S6 Protein Kinase 2： Synthesis, Molecular Docking and SAR Analysis

A series of triazole and benzotriazole derivatives as novel p90 ribosomal S6 protein kinase 2 （RSK2） inhibitors were designed and synthesized. The in vitro activities against RSK2 were evaluated, and among 14 compounds, compounds 5, 6, 11, 12, 13 and 14 exhibited enzyme IC50 values of 8.91, 2.86, 3.19, 3.05, 4.49 and 2.09 μmol/L re- spectively. The proposed binding modes were simulated using molecular docking method, and the docking results coupled with the stmcture-activi1：y relationship （SAR） analysis indicated that all these active compounds bound to the RSK2 ATP binding site at NTKD, and the electron-donating groups on the 4-position of phenyl were the deter- minant point for the inhibitory activity.     

Ir和IrPd催化剂的合成及结构调控对其甲醇氧化性能的影响

以三嵌段共聚物P123(聚环氧乙烷-聚环氧丙烷-聚环氧乙烷,PEO₂₀-PPO₇₀-PEO₂₀)为还原剂和保护剂,比较了水热法和溶剂热法对纯Ir和IrPd合金催化剂合成及其电催化氧化甲醇(MOR)性能的影响。对于纯Ir催化剂,在相同条件下,溶剂热法能更好地促进Ir前驱体的还原。对于IrPd合金催化剂,溶剂热法可制得表面富含Ir但MOR活性较低的核壳结构产物(IrPd-S)。水热反应得到的不同原子比(IrPd、Ir₂Pd、IrPd₂)的产物粒径更小,元素分布更均匀。其中比例为1∶1的IrPd (IrPd-H)催化剂的MOR电催化活性最高。上述结果表明,通过调节溶剂类型以及P123的结构诱导作用,可以有效地调节纯Ir和IrPd合金催化剂的结构、表面组成和电催化活性。     

Ba2Cd(B3O6)2: A Congruent‐Melting Compound with Isolated B3O6 Units

The single crystals of Ba₂Cd(B₃O₆)₂ were grown by the spontaneous crystallization method for the first time. They crystallize in the centrosymmetric trigonal space group R$\bar{3}$ with a = 7.143(3) Å, c = 17.405(16) Å, and Z = 3. The structure is characterized by isolated B₃O₆ units, and the Ba²⁺ and Cd²⁺ cations connect with B₃O₆ rings to form three dimensional structure. The TG/DSC and XRD results reveal that Ba₂Cd(B₃O₆)₂ melts congruently. First‐principles electronic structure calculation performed with the density functional theory (DFT) method shows that the calculated bandgaps are 4.66 eV, which is in good agreement with the UV/Vis/NIR experimental value 4.59 eV. The calculation shows that the Ba₂Cd(B₃O₆)₂ crystal has a large birefringence (Δn = 0.0875–0.0569 from 270 nm to 2600 nm), which demonstrates that Ba₂Cd(B₃O₆)₂ is a potential birefringence crystal.     

The effect of ionic strength on the diffusion of 125I in Gaomiaozi bentonite

The diffusion of ¹²⁵I^? in compacted Gaomiaozi (GMZ) bentonite was investigated by capillary in-diffusion method. Apparent and effective diffusion coefficients and accessible porosity of iodide in GMZ bentonite were obtained, and the effect of ionic strength on diffusion parameters was studied. The apparent diffusion coefficients of iodide in compacted GMZ bentonite are in the range of 1.0–6.0 × 10^?10 m² s^?1 under the conditions of dry bulk density 1,500 kg m^?3 and temperature 298 K, and increase with increasing ionic strength. This effect was explained through the analysis of microscopic structure of compacted bentonite. The iodide can only diffuse in unbound interparticle pore solution of compacted bentonite. The apparent diffusion coefficient is a function of accessible porosity which is decided by the thickness of diffusion double layer, and the thickness is in turn controlled by ionic strength.     

A 2D Wavy Parquet Architecture Based on the Biphenyl-3,3’,4,4’-tetracarboxylic Acid and Bis(2-benzimidazole)alkanes Ligands

A double-T-shaped ligand (H4BPTC) and bis(2-benzimidazole)alkanes as the spacers have been firstly used to direct the assembly of a 2D coordination polymer with wavy parquet network topology, [Zn(BPTC)0.5(H2C2EIm)(H2O)]n (1, C24H18ZnN4O5, Mr = 507.79, H4BPTC = biphenyl-3,3',4,4'-tetracarboxylic acid, H2C2EIm = 2,2'-(1,2-ethanediyl)-bis(1H-benzi- midazole), which was determined by single-crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/n with a = 1.1844(5), b = 1.4019(5), c = 1.4026(5) nm, β = 108.359(5)°, V = 2.2104(15) nm3, Z = 4, Dc = 1.526 g/cm3, μ(MoKα) = 1.156 mm-1, F(000) = 1040, S = 1.038, the final R = 0.0427 and wR = 0.0793 for 3834 reflections with I > 2σ(I). The compound units are linked through BPTC ligands into a wavilness parquet 2D layer and further connected into a 3D framework via π-π packing interactions between the adjacent H2C2EIm ligands and weak N-H…O hydrogen bonding between uncoordinated carboxylate and the nitrogen atoms of H2C2EIm as well as the free water molecules.     

“One pot” homogeneous synthesis of thermoplastic cellulose acetate-graft-poly(l-lactide) copolymers from unmodified cellulose

Using native cellulose as the starting material, cellulose acetate-graft-ploy (l-lactide) (CA-g-PLA) copolymers were successfully synthesized by “one-pot” process in an ionic liquid 1-allyl-3-methylimidazolium chloride (AmimCl). In this process, cellulose was first reacted with acetic anhydride, yielding cellulose acetate (CA), and then ring opening graft copolymerization of l-lactide was carried out from the residual hydroxyl groups of CA in the same solution using 4-dimethylaminopridine (DMAP) as the catalyst. Both acetyl and ploy (l-lactide) contents in CA-g-PLA copolymers could be well controlled by changing reaction conditions. The structures and thermal properties of CA-g-PLA copolymers were characterized. The glass transition temperature T_g of copolymers decreased with increasing PLA content. Compared to the pure PLA and cellulose-graft-PLA copolymers, the CA-g-PLA copolymers possessed better thermo mechanical properties in a temperature range of 60–130 °C. When the molar substitution of PLA (MS_PLA) was above 1.71, the CA-g-PLA copolymers exhibited thermoplastic behavior and could be processed by conventional thermal processing methods, such as injection molding and melt spinning.     

辅合金的粉末尺寸对烧结钕铁硼磁性能和微结构的影响

双合金法是降低烧结钕铁硼稀土特别是重稀土含量、改善磁体微结构的一种有效方法,其中辅合金的成分及形态起着至关重要的作用。采用粉末冶金的方法,借助SEM和直流磁特性测量系统对辅合金和磁体的微观结构及磁性能进行了分析。结果表明:辅合金粉末尺寸较大时,往往存在大量的中间相能直接进入磁体中形成较大的软磁特性的过渡相,从而损害磁体的磁性能。相反,辅合金粉末尺寸越小,中间相在烧结过程中元素不需要长距离的扩散而达到稳定状态,有利于优化微结构,提高磁体的磁性能。     

基于柱[n]芳烃(准)轮烷的研究进展

柱芳烃作为一类新型的大环主体分子,自2008年首次报道以来,引起了人们,特别是化学家的广泛关注.目前,它已在分子识别、(准)轮烷、超分子聚合物、分子弹簧、智能跨膜离子通道、囊泡、金属有机骨架结构等众多研究领域作为重要模块得到初步的应用.主要将以柱芳烃作为主体大环分子来构筑(准)轮烷的研究进展进行简要的综述,同时还介绍了基于柱芳烃的(准)聚轮烷的研究概况,并对未来的发展作了进一步展望.     

Effect of Axial Ligands on the Molecular Configurations,Stability, Reactivity,and Photodynamic Activities of Silicon Phthalocyanines

To demonstrate the effect of axial ligands on the structure–activity relationship, a series of axially substituted silicon phthalocyanines (SiPcs) have been synthesized with changes to the axial ligands. The reactivity of the axial ligand upon shielding by the phthalocyanine ring current, along with their stability, photophysical, and photodynamic therapy (PDT) activities were compared and evaluated for the first time. As revealed by single‐crystal XRD analysis, rotation of the axial ? OMe ligands was observed in SiPc 3 , which resulted in two molecular configurations coexisting synchronously in both the solid and solution states and causing a split of the phthalocyanine α protons in the ¹H NMR spectra that is significantly different from all SiPcs reported so far. The remarkable photostability, good singlet oxygen quantum yield, and efficient in vitro photodynamic activity synergistically show that compound 3 is one of the most promising photosensitizers for PDT.     

铀酰与羧酸和肟基类配体相互作用的理论研究

深入了解各种功能基团与铀酰离子的络合行为有助于设计和开发高效海水提铀吸附剂. 本工作通过密度泛函理论(DFT)方法系统地研究了两种典型铀酰络合配体吡啶-2,6-二羧酸(H₂DPA)和戊二酰偕亚胺二肟(H₂A)与铀酰离子及碳酸根离子形成的配合物的结构、成键性质以及热力学稳定性. 研究结果表明, 所有配合物中, 配体与铀酰离子之间具有不同强度的共价相互作用. 由于H₂A配位时发生了质子重排, 而且配体的解离能较高, 使其更难与[UO₂(CO₃)₃]^4-发生取代反应, 因此H₂DPA配体是海水提铀中一种潜在的有效配体. 本工作的相关研究结果为海水提铀中高效吸附基团的设计和开发提供了理论线索.