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.     

不饱和脂肪酸标准物质研制之商榷

探讨了不饱和脂肪酸标准物质的制备,分析定值。     

一种新二肟的合成及其电化学行为

修饰电极;一种新二肟的合成及其电化学行为     

Solventless Formation of G‐Quartet Complexes Based on Alkali and Alkaline Earth Salts on Au(111)

Template cations have been extensively employed in the formation, stabilization and regulation of structural polymorphism of G‐quadruplex structures in vitro. However, the direct addition of salts onto solid surfaces, especially under ultra‐high‐vacuum (UHV) conditions, to explore the feasibility and universality of the formation of G‐quartet complexes in a solventless environment has not been reported. By combining UHV‐STM imaging and DFT calculations, we have shown that three different G‐quartet‐M (M: Na/K/Ca) complexes can be obtained on Au(111) using alkali and alkaline earth salts as reactants. We have also identified the driving forces (intra‐quartet hydrogen bonding and electrostatic ionic bonding) for the formation of these complexes and quantified the interactions involved. Our results demonstrate a novel route to fabricate G‐quartet‐related complexes on solid surfaces, providing an alternative feasible way to bring metal elements to surfaces for constructing metal–organic systems.     

Compounds with inhibitory activity on peristalsis from the seeds of Holarrhena antidysenterica

Eight compounds were isolated from the seeds of Holarrhena antidysenterica Wall.ex A.DC. On the basis of physico-chemical properties and spectroscopic data, holarrhenanan (1) was identified as a new compound, compounds 2–3 were isolated from H. antidysenterica for the first time, and five known compounds were also obtained. Inhibitory effects of some compounds and extracts to the intestinal peristalsis were evaluated. Results showed that the extracts and compounds 4, 6 exhibited remarkable inhibitory effects with tension inhibition rate of 32.77, 32.77% and amplitude inhibition rate of 59.51, 55.98%, respectively on the vitro rabbit intestinal peristalsis.     

Salt spray corrosion behavior and pitting resistance of Ti-15 V-3Cr-3Al-3Sn alloy evaluated using XPS,SKPFM, and electrochemical technique

Journal of Solid State Electrochemistry - As a promising material for many industrial applications, Ti-15 V-3Cr-3Al-3Sn (commonly referred to as Ti-15–3) titanium alloy always...     

用云纹干涉法测量带孔复合材料板应变系数

介绍云纹干涉法在复合材料中应用的一个例子，用云纹干涉法测量带孔复合材料板应变集中系数．     

Chronology and origin of VMS deposits in Xinjiang,NW China

VMS deposits in Xinjiang, NW China are widespread in the Altay, Tianshan and West Kunlun orogenic belt, mainly formed during the Proterozoic rifting and Phanerozoic post-orogenic extension and are related to the bimodal volcanism. The VMS deposits are middle and small in scale. According to assemblages of metallogenetic elements, they can be divided into four types (Cu-Zn, Cu-S, Pb-Zn-Cu and Pb-Zn types) with the Cu-Zn and Pb-Zn types being the most important ones. Research of isotopic chronology shows that the VMS deposits in Xinjiang were formed during the Proterozoic, Ordovician, Deovonian, Carboniferous and Permian periods and usually underwent multi-stage mineralization, especially the large-sized deposits usually have post-volcanic superimposed mineralization by tectonomagmatic or metamorphic hydrothermal metal-logenic fluids.     

GLOBAL EXISTENCE OF WEAK SOLUTIONS FOR GENERALIZED QUANTUM MHD EQUATION

We prove the existence of a weak solution for a generalized quantum MHD equation in a 2-dimensional periodic box for large initial data. The existence of a global weak solution is established through a three-level approximation,energy estimates, and weak convergence for the adiabatic exponent γ 1.     

论连通图的可重构性

本文我们利用带权核子图的可重构性证明了连通图是可重构的,从而证明了重构猜想为真.