SYNTHESIS AND CHARACTERIZATION OF N-（1-NAPHTHYL） SUCCINIMIDE

In this paper a modified two-step procedure for synthesis of N-（1-naphthyl） suecinimide （NaS） was developed, and the molecular structure of NaS was properly characterized by XRD, FT-IR, 1H NMR, DSC, etc. The results show that the melting point of our product is 159 ℃-160.5 ℃, and the characteristic infrared absorption band of carbonyl group splits into two peaks （1705cm^-3/1779cm^-3）, which are found to be quite different from the documented data （rap 147℃ -149℃; IR C=0-1700cm^-3）. Besides, photophysical spectroscopy was found to be powerful to study the molecular structure and crystal morphology of NaS compound.     

球磨法制备异质结型光催化剂ZnO/Bi_4Ti_3O_(12)及催化性能

本文用水作为分散介质,掺杂一定量的ZnO于Bi_4Ti_3O_(12)中,采用高能球磨法制备了异质结型光催化剂ZnO/Bi_4Ti_3O_(12).利用UV-Vis、XRD、SEM和PL等仪器对样品进行了分析与表征.以375 W中压汞灯为光源,通过对亚甲基蓝的氧化来研究其光催化活性.结果表明,对于光氧化亚甲基蓝(MB),异质结型光催化剂ZnO/Bi_4Ti_3O_(12)光催化活性高于钛酸铋的光催化活性.当ZnO的掺杂量分别是0.0和0.5wt.%,异质结型光催化剂ZnO/Bi_4Ti_3O_(12)对亚甲基蓝光氧化率分别达到50.2和80.3 %.     

高效液相色谱法测定胶粘剂中的游离甲醛

建立了胶粘剂中游离甲醛的高效液相色谱检测方法,对提取方法、衍生化条件及色谱条件进行了研究。结果表明,采用超声波萃取法代替经典的水蒸气蒸馏法能更快速、高效地提取目标物。液相色谱法对甲醛的检出限为0．024μg／mL,在0．1～12μg／mL范围内,线性相关系数R^2=0．9995,在1、2、8μg／mL三个添加水平下,回收率在98．73％～101．68％之间。五个实验室间的相对标准偏差为2．6％。对某白乳胶样品的测定结果表明,本法在定性检测、抗干扰能力及稳定性上都高于常用的乙酰丙酮比色法。     

3-甲基环状乙撑磷酸二酯醇解的反应途径的理论研究

采用密度泛函理论和MP2方法研究了3-甲基环状乙撑磷酸二酯(MEP)与甲醇的反应途径:(Ⅰ)CH3O-+MEP;(Ⅱ)CH3OH+MEP;(Ⅲ)CH3O-+HMEP(MEP的质子化形式);(Ⅳ)CH3OH+HMEP.在B3LYP/6-31++G(d,p)水平上优化了四条反应途径的反应物、中间体、过渡态及产物的几何构型,并在同水平上进行了自然电荷分析,然后在MP2/6-311++G(3df,2p)水平上计算了各驻点的单点能.采用极化连续介质模型(PCM)研究了各途径在苯、甲醇和水溶液中的溶剂化效应.计算结果表明,溶剂效应使途径(Ⅰ)的自由能垒降低,而使途径(Ⅱ)和(Ⅳ)的决速步骤的自由能垒升高.在气相和苯溶剂中途径(Ⅳ)是反应的优势途径,在甲醇和水溶剂中途径(Ⅰ)则成为最优.研究结果进一步表明实验条件下途径(Ⅱ)与(Ⅳ)对总醇解反应的贡献相当.     

Assembly of copolymer blend on nanopatterned surfaces: a molecular simulation study

We report a molecular simulation study on the assembly of an (A7B5)5/A7B5 copolymer blend on nanopatterned surfaces. The density distributions, anisotropic radii of gyration, and conformations of both copolymers are quantitatively characterized. As the width of stripes on the surface decreases, the shape and thickness of the assembled film are found to be in qualitative agreement with those from experiments. The simulation results indicate that the shape and conformation of ordered film can be modulated by tuning the adsorption energy between the surface and the polymer or by adjusting the width of the stripes on the surface. We can regulate the width of the stripes to obtain a desired polymer conformation without altering the assembled film. In remarkable contrast to the pure copolymer, the radii of gyration of the blend in three directions are consistently smaller. The simulation reveals that the addition of a short chain during assembly is of central importance in restructuring the conformations of the long chain.     

取代1-氯蒽醌中分子内卤键的电子密度拓扑分析

运用量子化学密度泛函B3LYP方法,在6-311＋＋G（d,p）基组水平上对邻位和间位取代1-氯葸醌的分子内卤键进行了研究．用电子定域函数和“分子中的原子,,理论对分子内卤键的性质进行了电子密度拓扑分析．通过对计算得到的密度矩阵进行σ-π兀分离,得到了π-键的键径和分子图,并讨论了。电荷密度和兀电荷密度对卤键的影响．结果表明,键鞍点和环鞍点处的电子密度拓扑性质均可作为衡量分子内卤键强度的量度．键鞍点和环鞍点处的电荷密度P越大,键鞍点与环鞍点的距离越大,卤键强度越大．除σ电荷密度外,π电荷密度对分子内卤键的性质也有明显影响．     

An ionothermal synthetic approach to porous polyoxometalate-based metal-organic frameworks

Pretty porous POMs: Ionothermal synthesis was applied to prepare porous POM-based open frameworks. The structural integrity remains unchanged until 300?°C; most importantly, the bulky tetrabutylammonium cations within their nanosized channels can be replaced by transition-metal ions through a cation-exchange process, and subsequent gas adsorption measurements confirm their permanent porosity.     

Construction of aromatic [5,5] spiroketals via hypoiodite-catalyzed etherification combined in relay cascades

An approach is developed for the synthesis of bisbenzannelated spiro[5,5]ketals via a catalytic relay reaction cascade involving a new cyclo-etherification, which is prompted by fluoride and catalyzed by the hypoiodite species generated in situ from irradiative aerobic oxidation of an iodide ion formed in the former step of the reaction cascade.     

Two New Neolignans from the Stems of Syringa pinnatifolia Hemsl. var. alashanensis

Two new neolignans, syripinnalignins A and B ( 1 and 2 , resp.), were isolated from the 95% EtOH extract of the stem of Syringa pinnatifolia Hemsl . var. alashanensis. The structures of 1 and 2 were elucidated by spectroscopic methods, including UV, IR, HR‐ESI‐MS, and extensive 1D‐ and 2D‐NMR techniques.