N-(4-哌啶基)苯甲酰胺衍生物的设计、合成及其抗肝癌活性

以4-羟基苯甲酸乙酯为原料,经烃化、水解、缩合、脱保护、磺酰化反应,合成了6个含有磺酰基取代的4-苯氧基-N-(4-哌啶基)苯甲酰胺衍生物。 其结构经¹H NMR、¹³C NMR和MS谱等技术手段进行了表征,并以索拉非尼为阳性对照药对HepG2细胞株进行了初步体外抗肝癌细胞增殖活性的评价。 实验发现,4-苯氧基-N-(1-甲磺酰基哌啶-4-基)苯甲酰胺的体外抗肝癌生物活性优于索拉非尼,IC₅₀值为8.42 μmol/L。 研究结果表明,新结构4-苯氧基-N-(4-哌啶基)苯甲酰胺类化合物具有良好的抗肝癌活性。     

图形化Silicon-on-Insulator衬底上分子束外延生长可动GaN微光栅的研究

GaN材料作为第三代半导体材料,具有宽禁带、直接带隙、耐腐蚀等优点,是一种非常有前景的MOEMS材料。由于GaN的刻蚀目前尚未成熟,因此图形化外延生长法是一种较好的选择。本文基于SOI(silicon-on-insulator)基片,利用硅的微加工技术和图形化GaN分子束外延生长工艺,设计并加工了工作在太赫兹波段的、可以在二维方向上运动的SOI基GaN光栅。光栅周期为16μm,光栅宽度为6μm,峰值位置为25.901μm。通过仿真优化,设计的微驱动器在水平电压220V时,水平方向上的位移为±7.26μm;垂直方向加200V电压时,垂直位移2.5μm。为了研究在图形化SOI衬底上外延生长的InGaN/GaN量子阱薄膜的光学性能,用激光拉曼光谱仪对薄膜进行了光致发光光谱实验。实验结果表明,InGaN/GaN量子阱薄膜具有良好的发光性能,其发光范围为350~500nm,覆盖了紫外光到黄绿光。由于局域态效应与禁带收缩的作用,随着环境温度由10K升高至室温,薄膜的PL光谱的峰位呈现"S"形变化趋势。     

First-principles analysis of the structural,electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH_2)_2PbI_3

The structural, electronic, and elastic properties of cubic HC(NH_2)_2PbI_3 perovskite are investigated by density functional theory using the Tkatchenko–Scheffler pairwise dispersion scheme. Our relaxed lattice parameters are in agreement with experimental data. The hydrogen bonding between NH_2 and I ions is found to have a crucial role in FAPbI_3 stability. The first calculated band structure shows that HC(NH_2)_2PbI_3 has a direct bandgap(1.02 eV) at R-point, lower than the bandgap(1.53 eV) of CH_3NH_3PbI_3. The calculated density of states reveals that the strong hybridization of s(Pb)–p(I) orbital in valence band maximum plays an important role in the structural stability. The photo-generated effective electron mass and hole mass at R-point along the R–Γ and R–M directions are estimated to be smaller: m_e~*= 0.06 m0 and m_h~*= 0.08 m0 respectively, which are consistent with the values experimentally observed from long range photocarrier transport. The elastic properties are also investigated for the first time, which shows that HC(NH_2)_2PbI_3 is mechanically stable and ductile and has weaker strength of the average chemical bond. This work sheds light on the understanding of applications of HC(NH_2)_2PbI_3 as the perovskite in a planar-heterojunction solar cell light absorber fabricated on flexible polymer substrates.     

Structural,elastic, electronic,and thermodynamic properties of MgAgSb investigated by density functional theory

The structural, elastic, electronic, and thermodynamic properties of thermoelectric material Mg Ag Sb in γ, β, α phases are studied with first-principles calculations based on density functional theory. The optimized lattice constants accord well with the experimental data. According to the calculated total energy of the three phases, the phase transition order is determined from α to γ phase with cooling, which is in agreement with the experimental result. The physical properties such as elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor are also discussed and analyzed, which indicates that the three structures are mechanically stable and each has a ductile feature. The Debye temperature is deduced from the elastic properties. The total density of states(TDOS) and partial density of states(PDOS) of the three phases are investigated. The TDOS results show that the γ phase is most stable with a pseudogap near the Fermi level, and the PDOS analysis indicates that the conduction band of the three phases is composed mostly of Mg-3s,Ag-4d, and Sb-5p. In addition, the changes of the free energy, entropy, specific heat, thermal expansion of γ-MgAgSb with temperature are obtained successfully. The obtained results above are important parameters for further experimental and theoretical tuning of doped MgAgSb as a thermoelectric material at high temperature.     

(7-甲氧基-4-亚甲基)香豆素基-单氮杂-18-冠-6的阳离子识别性能研究

基于题示光敏离子载体MMC-MAC(O₅)与金属离子配位时荧光或延迟荧光性质的变化,研究了它作为光敏主体在乙腈或水溶液中对Li⁺,Na⁺,K⁺,Mg²⁺,Ba²⁺和Pb²⁺离子的识别性能,由改进的H-B方程计算得主客识别的稳定常数和敏感因子.结果表明,由于该光敏离子载体的香豆素的羰基能以七元环形式参与对金属离子的配位,在一定程度上增大了对客体离子的络合能力;在水溶液中,由于金属离子的溶剂化作用和因香豆素的羰基易与水形成氢键,影响了MMC-MAC(O₅)与客体离子的结合,稳定常数明显降低.基于MMC-MAC(O₅)的分子结构和与金属离子结合时荧光强度的增强,讨论了识别机理     

Redox机理动力学内扩散影响的特征

在Pb_0.88Bi_0.06La_0.02Mo/SiO₂催化剂上,反应在动力学区域进行时,甲醇氧化制甲醛服从Redox机理动力学方程:r=(k₁k₂P甲醇Po₂)/(0.5k₁P甲醇+k₂Po₂)当催化剂颗粒增大至3mm时,内扩散影响严重,催化剂有效因子在0.38-0.73之间,其内扩散区域的速度方程为r内=(Do₂/RTKL)2φ_M[K(Po₂-Po_2.o)-ln(1+Kpo₂/1+Kpo_2.o)]^1/2测定了反应受O₂内扩散控制时的反应活化能E内为74.5kJ/mol。     

明胶凝胶表面润湿性的研究

本工作利用测定几种参照液体在明胶凝胶上的接触角,定量地估算了明胶凝胶的表面自由能。加入表面活性剂,尤其是非离子表面活性剂,能增加明胶凝胶的表面自由能(主要是其极性分量)并大大改善明胶凝胶的表面润湿性。在表面上分子的吸附与定向和明胶凝胶中非极性网状结构形成的基础上,解释了上述实验结果。     

遥爪型液体聚合物及其多相共聚物的合成与表征——Ⅰ.端羧基乙烯基四氢呋喃-环氧丙烷液体共聚醚的合成

本文探索了端羟基液体聚合物,四氢呋喃-环氧丙烷共聚醚,与顺丁烯二酸酐的酯化反应,得到了端羧基乙烯基液体聚合物。 通过控制反应温度,配料比以及选择适宜的催化剂,使端基转化率达到了100%。 用化学分析、核磁共振以及红外光谱分别对端基转化程度和聚合物结构进行了测定。     

富钠液化残渣CO2气化过程煤焦结构演化及钠赋存形态迁移规律(英文)

本研究采用N₂吸附-脱附、FT-IR、XRD、SEM和Raman分析，考察了富钠液化残渣CO₂气化过程煤焦结构演化和钠赋存形态变迁规律。实验结果表明，富钠液化残渣钠离子高温下易诱导液化残渣孔结构发生变化，拓展了介孔结构，介孔体积由0.05 cm³/g增加至最大0.16 cm³/g。随气化反应进行，煤焦中相继出现不同晶体化合物，XRD分析显示多数晶体矿物质为含钙矿物质，没有明显含钠矿物质的衍射峰，是钠离子高温下易挥发及含钠化合物晶体存在缺陷所致。与含钠矿物质相比，含钙矿物质更易与液化残渣中铝硅酸盐反应，从而使含钠矿物质气化过程保持了催化活性。煤焦(G_R+V_L+V_R)/D的比率先升高后降低，分别与芳香族的解离及小芳香环结构重排成大芳香环结构有关。此外，钠离子释放率与气化反应时间密切相关，液化残渣中大部分钠离子在气化初期挥发至气相，与负载水溶性钠盐液化残渣相比，富钠液化残渣钠离子高温释放率较低。