MnSalen(O)(Cl)氧化CH2=CHR(R=H,Me,Ph)环氧化反应的理论研究——取代基R对活化吉布斯自由能的影响

使用B3LYP方法研究了三线态Salen-Mn(V)氧化物1催化氧化烯烃CH2=CHR(R=H,Me,Ph)的环氧化反应中不同取代基对反应势垒的影响.优化得到了相关反应物、中间体、过渡态和环氧化产物即环氧烷烃和Salen-Mn(Ⅲ)复合物的结构.计算了三线态各驻点上吉布斯自由能值.研究结果显示,所有反应均为放热反应,反应势垒都很小,说明这些反应在室温下都很容易发生;当R=Me时,反应的活化吉布斯自由能最低,当R=H时,反应的活化吉布斯自由能最高.     

M2C14(PH3)4(M=Cr、Mo、W)分子的DFT计算

采用密度泛函理论(DFT)研究M2Cl4(PH3)4(M=Cr、Mo、W)分子,在D2d对称约束下进行结构优化和能量解析,三种化合物的M-M键长分别是CCr1.737A,Mo-Mo2.157A,W-W2.286A.能量解析表明:E(Cr-Cr)＜E(Mo-Mo)＜E(W-W),它们的稳定性不仅和配体的空间效应有关,而且和金属原子d轨道的δ重叠密切相关.     

Luminescent research of Sr5（PO4）3Cl：Eu^2＋ blue phosphor used for electron beam excitation

Eu^2 -aetivated strontium choloro-phosphate has been used for lamp phosphor traditionally with high efficiency. In this paper, the cathodoluminescent properties of Sr5(PO4)3Cl：Eu^2 have been investigated for application in field emission display. The influence of Ba^2 , Ca^2 impurities on the cathodoluminescent spectrum of Sr5(PO4)3Cl:Eu^2 has also been measured. When operate voltage varied from mid- to low-voltage, the relative brightness and saturation behavior of phosphor was observed at different current density.     

C60Cl6与蒽环加成反应研究

研究了C60Cl6与蒽的环加成反应，经高压液相色谱（HPLC）分离和1HNMR检测，发现反应产物主要为C60蒽的单加成产物和C60，同时有副产物蒽醌，说明在该反应条件下，C60Cl6易消去氯而转化为C60。     

Atomic scale KMC simulation of {100} oriented CVD diamond film growth under low substrate temperature—Part Ⅰ Simulation of CVD diamond film growth under Joe-Badgwell-Hauge model

The growth of {100} oriented CVD (Chemical Vapor Deposition)diamond film under Joe-Badgwell-Hauge (J-B-H) model is simulated at atomic scale by using revised KMC (Kinetic Monte Carlo) method. The results show that: (1) under Joe's model, the growth mechanism from single carbon species is suitable for the growth of {100} oriented CVD diamond film in low temperature; (2) the deposition rate and surface roughness () under Joe's model are influenced intensively by temperature ()and not evident bymass fraction of atom chlorine; (3)the surface roughness increases with the deposition rate, i.e. the film quality becomes worse with elevated temperature, in agreement with Grujicic's prediction; (4) the simulation results cannot make sure the role of single carbon insertion.     

水镁石制取高纯氧化镁的研究

采用氯化铵溶液直接与水镁石进行复分解浸出反应先得到氯化镁浸出液,同时用水吸收反应产生的氨;然后将氯化镁浸出液与回收的氨进行沉镁反应得到中间体氢氧化镁,最后将氢氧化镁在900℃高温下煅烧制取高纯氧化镁,沉镁反应过程中生成的氯化铵可循环使用.研究了水镁石浸出过程中各因素对镁浸出率的影响,当浸出温度为110℃,液固比8∶1,浸出时间为60 min时,镁浸出率达90%以上.通过控制氯化镁溶液与氨反应的温度及pH值等条件,可得到过滤、洗涤性能好的Mg(OH)2中间体,滤饼含水率仅12%,经高温煅烧得到的氧化镁纯度达99.92%.     

Catalytic self-assembly preparation and characterization of carbon nitride nano-tubes by a solvothermal method

A solvothermal reaction of anhydrous CaNaCl3 and sodium using cyclohexane as solvent and NiCI2 as catalyst precursor has been carried out to prepare carbon nitride nanotubes successfully at 230℃ and 1.8 MPa. The carbon nitride nanotubes were characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), electron diffraction (ED), electron energy loss spectrum (EELS) and Raman spectrum.SEM and TEM results indicated that the tubes have a length of 20-30 μm, a uniform outer diameter of about 50-60 nm,an inner diameter of 30-40 nm and are highly ordered assembled as bundles. The EELS measurement indicated that the ratio of N/C was about 1.00. The ED and XRD analyses revealed that the tube may have a new CN crystalline structure. The growth mechanism of nanotubes was discussed.     

氯同位素测量方法及其地质应用研究新进展

氯有两个稳定同位素35Cl和37Cl,在自然界中的丰度分别为75.53%和24.47%.氯同位素的分析方法主要包括气体同位素质谱法和热电离质谱法,目前的分析精度可达0.2‰.氯同位素组成用δ37Cl表示,它在自然界的变化可达15‰以上(-8.0‰~7.5‰).氯是上地壳流体中主要的阴离子,在矿物岩石和矿床的形成过程中起着重要的作用,因此研究自然界中氯的分布和运移对于地球科学各个研究领域而言有着重要的意义.目前,氯同位素在大气气溶胶、洋中脊玄武岩、壳幔物质循环过程、热液成矿作用及示踪卤水起源和演化等方面的研究中取得了许多新的重要进展.     

红树胎生胚轴发育和叶片发育的C1量动态

探讨了红树胎生胚轴和叶片在发育过程中的Cl量动态与抗盐适应的相关性,结果表明:胎生胚轴的含Cl量远低于母树叶片的含Cl量,胚轴在母树上萌生至成熟;木榄和海莲的组织干重含Cl量和组织液Cl浓度降低;秋茄干重含Cl量降低,组织液Cl浓度初期降低而后期提高,拒盐植物叶片在生长、成熟至衰老,累积Cl量提高,抛弃富盐叶片为本类群植物适应高盐生境的特性之一,红树植物的抗盐性在生长发育中获得。