新型尾式硫代苯并噻唑基卟啉化合物的合成与表征

通过不对称的单羟基卟啉化合物、溴代烷烃和巯基苯并噻唑合成了一系列新型硫代苯并噻唑基尾式卟啉化合物, 并采用核磁共振氢谱、碳谱、红外光谱、质谱和元素分析对卟啉化合物的结构进行了表征.     

DFT study of the conductance of molecular wire:The effect of coupling geometry and intermolecular interaction on the transport properties

The density functional theory (DFT) combining with the non-equilibrium Green functions (NEGF) method is applied to the study of the electronic transport properties for a Di-thiol-benzene (DTB) molecule coupled to two Au(111) surfaces. The dependence of the transport properties on the bias, the coupling geometry of the molecule-electrode interface, and the intermolecular interaction are examined in detail. The results show that the existence of the hydrogen atom at the end of the DTB molecule would significantly decrease the transmission coefficients, and then the differential conductance (dI/dV). By changing the position of the DTB molecule located between two electrodes a maximum value of calculated current is observed. It is also found that the intermolecular interaction will strongly influence the transport properties of the system studied.     

Effect of La_2O_3/γAl_2O_3 Catalyst on the Activation of CH_4 and CO_2 to C_02 Hydrocarbons under Non-equilibrium Plasma

The oxidative coupling of methane (OCM) to C2 hydrocarbons using carbon dioxide as oxidant is an attractive process from environmental point of view. Only a few research papers reported for it1-3. In general, the yield of C2 hydrocarbons was about 6%. This indicated that the method of catalytic activation was unfavorable to the reaction. It is necessary for us to find a new method in order to activate reaction and improve C2 hydrocarbon yield. Non-equilibrium plasma is a cold plasma in…     

Syntheses and structural characterizations of Fe_4S_4 cubane-like cluster compounds containing cycloalkylthiolate ligands

In a reaction system consisting of FeCl2,tetrathiometallate and cycloalkylthiolate,two Fe4S4 cubane-like cluster compounds were obtained with the following crystallographic data:(PhCH2NMe32[Fe4S4 (SC5H9)4](Ⅰ),monoclinic space group P21/c,a=1.6327(4),6=1.1229(3),c=2.802 5( 10) nm,β=94.63(2)°,Z=4,and R=0.074; (Et4N)2[Fe4S4(SC6H11)4](Ⅱ),tetragonal space group I42m,a=1.16705(9),b=1.167 06(2),c=2.063 26(5) nm,Z=2,Dabs=1.28 g/cm3,and R=0.078 The participation of cy-cloalkylthiolate ligand does not obviously arouse the change of the Fe4S4 core structure.Meanwhile,the influence of the cation on the structural symmetry of the Fe4S4 cluster dianion is also discussed.     

等离子体聚萘薄膜作发光层的蓝色发光二极管

等离子体聚萘薄膜作发光层的蓝色发光二极管马於光，唐建国，张海峰，沈家骢，刘式墉，刘晓东（吉林大学分子光谱与分子结构开放实验室，集成光电子学国家重点实验室，长春，１３００２３）（白求恩医科大学）关键词等离子体聚合物，蓝光，发光二极管Ｂｕｒｒｏｕｇｈｅｓ...     

共軛高分子的研究——Ⅲ.苯乙炔的热聚合

研究了苯乙炔在1.5,6和10小时的热聚合过程中温度对聚合物分子量的影响。所得结果表明,在150—500°的温度范围内,随着聚合温度的增高,聚合物的分子量都是逐渐降低,表明在高温时聚合物有裂解现象发生。红外光谱显示,400°所得聚合物的光谱吸收峯较之200°聚合物的为小,500°聚合物则出现无明显吸收峯的连续吸收,并且背景升高(“背景效应”)。聚合物的碳氢含量此同样随着聚合温度的升高而增大。这些结果,以及300°以上聚合物在溶液中显示明显的萤光等,被认为是表明聚苯乙炔在高温时发生结构改变,除裂解成小分子外,可能还有环化、脱氢、芳构化等发生,从而由链状结构变为稠环结构乃至三维共轭结构。 聚合物的电子自旋共振测试表明,聚苯乙炔的自由基浓度随下列顺序递增: 300°聚合物<400°聚合物<500°聚合物。     

N，N-二乙基一对二甲氨基苯甲酰胺的合成

以对二甲氨基苯甲酸为原料合成了增感剂N，N-二乙基-对二甲氨基苯甲酰胺，其结构经IR，UV和MS确认。     

研磨法合成1,2,3,6-四氢嘧啶-2-酮衍生物

以NH₂SO₃H为催化剂, 室温无溶剂条件下, 研磨芳醛、β-酮酸酯和尿素合成了一系列1,2,3,6-四氢嘧啶-2-酮衍生物. 该方法具有反应条件温和、操作简便、环境友好、产率高等优点.     

Theoretical studies on the reaction path and dynamics of the reaction CH_3+H_2O→CH_4+OH

The reaction path, the dynamical properties along the reaction path and CVT rate constants are computed by the ab initio MO method, the reaction path Hamiltonian theory and the variational transition state theory. The results show that the effect of the electron correlation energy on activation barrier is large, the recrossing and tunneling effects exist in the reaction.     

Amide Ionic Liquids（AILs）/L-Proline Synergistic Catalyzed Asymmetric Mannich Reactions

IntroductionThe Mannich reaction is one of the most importantreactions for the formation of C—C bonds in the organicsynthetic chemistry, and this reaction has been widelyused for the synthesis of secondary and tertiary aminederivatives that is considered…