DFT法研究分子筛催化trans-2-丁烯的双键异构

利用一个3T簇模型模拟分子筛催化剂的酸性位, 采用密度泛函理论(DFT)的 B3LYP/6-31G(d, p)方法, 研究了分子筛催化1-丁烯双键异构为trans-2-丁烯的反应机理. 对反应各驻点进行了全优化, 经过零点能校正后, 得到了反应的活化能. 研究表明, 反应分三步进行：物理吸附→化学反应→物理脱附. 分子筛的酸性位OH基团首先吸附1-丁烯的双键形成了π配位复合物, 然后按协同反应机理发生双键异构反应, 生成吸附态的trans-2-丁烯, 最后脱附成产物. 计算得到的表观活化能为57.1 kJ•mol^-1, 与实验结果接近.     

DETECTION OF T_g BY MODULATED DIFFERENTIAL SCANNING CALORIMETRY

The glassy transition of the polyethylene terephthalate (PET) sampleswhich have been subjected to solvent induced crystallization (SINC) was investigated bymodulated differential scanning calorimetry (MDSC) and density measurement. The dif-ferential of heat capacity signal, d C_p/dT from MDSC, was used to monitor the SINCprocess. It reveals that the T_g temperature shifts to higher value with the advancement ofSINC. When the toluene-immersing time was longer (168h), the detection of T_g becomemore difficult, because some smaller peaks emerged at the lower temperatures and theseare explained as the movement of small segments in the amorphous region. These observedresults are due to the morphology and structure introduced by the SINC process.     

THE COMPARISON OF LANZHOU LOESS PROFILE WITH VOSTOK ICE CORE IN ANTARCTICA OVER THE LAST GLACIATION CYCLE

Loess near Lanzhou in the late Pleistocene is very sensitive to climatic fluctuations. The Beiyuan terrace profile in Linxia City, of which the curve of susceptibility tallies with the trend of isotopic curves of Vostok 2083 m ice core in Antarctica, is 35m thick. There are five layers of paleosols under Malan loess(L_1). Upper three layers (S_(1-a),S(1-b)and S_(1-c) correspond to three warm stages in last interglaciation, Interstadial of Last Glacial (C stage in Antarctic ice core)was clearly recorded in the Beiyuan profile, in which three layers of paleosols and two of loess were formed. The lowest section of the profile belongs to penultimate glaciation, in which fossils of cold-drought-resistant mammal and mollusc have been discovered.     

某些新的含醛基和二氰基乙烯的偶氮染料的合成和可见光谱

红外染料可用于光学记录和光学数据储存,因此它是近年来发展的高技术领域之一。但是目前能应用的红外染料非常少,且绝大部份是菁染料。最近有人报道了醌型和偶氮型红外染料的合成。所谓红外染料是指λ_(man)在700nm以上的分子,含一个发色团体系往往是不够的。因此研究各类助色团和发色     

毛细管区带电泳分离麦芽寡糖的研究

高效毛细管电泳是近年来分离科学中发展最为迅速的方法之一．它具有分离效率高、所需样品量极少、适合于生物大分子的分离测定和自动化程度高等特点．在毛细管电泳中，区带电泳作为主要的分离模式发挥了重要的作用［1］．本文中以麦芽寡糖类物质为对象，研究了离子流体动力学半径在分离中的作用和规律，提出了麦芽寡糖的迁移时间、淌度与其所含糖基数目的线性关系，并在不同的体系与操作电压下得到了验证．同时，也为利用毛细管电泳技术估算麦芽寡糖所含糖基数提供了简易的途径．1实验部分自行组装毛细管电泳电化学检测系统，高压电源0～30k…     

含(R)或(S)-1,1′-联萘和噁二唑单元的手性高分子合成与性质研究

在Pd(PPh3)4催化下,将单体(S)-6,6′-二溴-2,2′-二正丁氧基-1,1′-联萘[(S)-M-1]和(R)-6,6′-二溴-2,2′-二正丁氧基-1,1′-联萘[(R)-M-1]分别与2,5-二(4-三正丁基锡基苯)-1,3,4-噁二唑(M-2)通过Stille交叉耦合反应合成了手性高分子P-1与P-2,并用1HNMR、13CNMR、FTIR、UV、热分析、荧光光谱、GPC和CD等分析方法进行了表征.手性高分子P-1和P-2都能发射较强的蓝色荧光;在高分子侧链上引入丁氧基后使得手性高分子的溶解性能增强,并具有良好的成膜性能;在高分子主链引入亲电子的噁二唑生色团能使其特别适合于作为空穴电子传输层,对氧和热特别稳定,是一类潜在的光电高分子材料.     

钴镁铁水滑石的合成、表征及衍生复合氧化物酸碱催化活性研究

以Co(NO3)2.6(H2O)、Mg(NO3)2.6(H2O)和Fe(NO3)3.9(H2O)为原料,以NaOH和Na2CO3为沉淀剂采用低过饱和共沉淀法合成了CoMgFe系列的碳酸根水滑石,通过XRD,IR,TG-DTA,等手段对样品进行测试和表征,X-衍射结果显示,其M2 /M3 投料物质的量比为2-4得到的水滑石为理想构型。经焙烧后,发现其复合氧化物对乙醇催化脱水、脱氢反应有一定的活性。     

CuAl水滑石的合成及其催化活性

以Cu(NO3)2.6(H2O)和A l(NO3)3.9(H2O)为原料,NaOH和Na2CO3为沉淀剂,通过低过饱和共沉淀法合成了CuAl系列的碳酸根型水滑石,其结构经XRD,IR及TG-DTA表征。于55℃焙烧24 h后发现其复合氧化物对乙醇催化脱水、脱氢反应有一定的活性。     

THE ESTABLISHMENT OF TWO SETS OF ALIEN ADDITION LINES OF WHEATWHEATGRASS

The procedure and method for the transfer of two sets of 14 pairs of wheatgrass (Agropyron interrnedium) chromosomes into common wheat to establish two sets of wheat-wheatgrass alien addition lines are reported. Meanwhile, observations and analyses have been made on the phenotypicaI characters of all the 14 alien addition lines established. It is determined that wheatgrass chromosomes in some of the established addition lines carry the rustresistant genes. In addition, questions concerning the location and distribution of certain agriculturally important genes of wheatgrass chromosomes have been discussed.     

Synthesis of Tetra—Schiff Base Macrocyclic Compound Containing Benzo—12—crown—4

Tetra-Schiff base macrocyclic compound containing benzo-12-crown-4 was synthesized via condensation of 2,6-diformyl-4-methyl-phenol with 4′，5′-diaminobenzo-12-C-4 promoted by proton. The compound was characterized by MS,IR ^1HNMR spectroscopy and elemental analysis.