全金属团簇Be32-芳香性的理论研究

将芳香性概念扩展到全金属团簇Be32-,运用密度泛函理论（B3LYP,B3PW91）,从头算方法（MP2）,对全金属团簇Be32-,NaBe3-和Na2Be3的稳定结构、振动频率与电子总能量（考虑了零点能ZPE）作理论计算．计算的结果显示,NaBe3-和NaBe32-团簇中包含一个正三角形的阴离子Be32-．并根据芳香性的平面、电子结构、核独立化位移（NICS）以及它们的分子轨道几个标准进行分析．分析的结果指出,2个离域化的π电子遵循4n＋2电子计算规则,并且呈现出π芳香性．     

新型无机-有机杂化化合物(C10H8N2)[H3PMo12O40]·H2O的水热合成及结构表征

利用水热方法合成一种新奇的无机-有机杂化化合物(C10H8N2)[H3PM012O40]·H2O,采用元素分析、红外光谱、热重分析、紫外光谱和X射线单晶结构分析对其进行了表征.结果表明:该化合物属于单斜晶系,P2(1)/n空间群;晶胞参数a=1.149 78 nm,b=1.208 85 nm,c=1.728 49 nm,α=90°,β=103.143 0°,γ=90°,V=2.339 5 nm3,Z=2,R1=0.038 8,wR2=0.1117.     

DNA与小分子化合物相互作用的研究进展与展望

脱氧核糖核酸(DNA)是生物体中重要的遗传物质,它对遗传信息的储存、复制及转录具有重要的作用.为了进一步探索和认识DNA的性质、结构、行为、形态,揭示生命的奥秘,人们研究了不同类型的小分子化合物与DNA之间的相互作用.通常小分子与DNA作用有三种结合方式:嵌插作用、沟结合和静电作用.现有许多技术和方法来研究小分子化合物与DNA的相互作用,例如紫外光谱、荧光光谱、凝胶电泳和粘度测量等多种研究手段.     

多齿刀具制造铜纤维的表面形貌成形研究

金属纤维是一种新型多用途工程材料.利用多齿刀具在普通卧式车床上加工出了连续铜纤维,通过与拉拔法生产的铜纤维SEM观察对比,发现多齿刀具制造的铜纤维具有粗糙的茸状形貌表面结构特点.并应用切削试验对比了采用不同切削用量时铜纤维的表面形貌,研究了切削用量对于铜纤维的表面形貌的影响规律.实验结果表明切削速度对于铜纤维的表面形貌影响最大,背吃刀量和进给量影响较小.因此为获得具有茸状形貌表面结构特点的连续铜纤维,应该选择较小的切削速度,并根据当量直径的要求,选择合适的背吃刀量和进给量.     

高效液相色谱法同时测定鱼腥草中7黄酮的含量

建立测定鱼腥草中主要黄酮类物质的反相高效液相色谱法,并用该法对不同产地鱼腥草中的山柰酚-3-O-β-D[-a-L-吡喃鼠李糖（1→6）]吡喃葡萄糖苷、金丝桃苷、槲皮苷、芦丁、槲皮素、山奈素、异鼠李素等7种黄酮类化合物含量进行同时测定．鱼腥草中7黄酮在4．0—1000．0μg／mL范围内具有良好线性关系,且回收率都在88．0％以上．该法简便,快速,准确,可作为鱼腥草药材中重要黄酮类化合物的定量分析方法．     

硝基苯化合物对聚对苯撑乙炔基咔唑荧光淬灭性能研究

以2,5-二甲氧基对苯二乙炔和3,6-二碘-9-戊基咔唑为单体,采用Sonogashira偶合反应合成了含有咔唑基团的聚对苯撑乙炔基咔唑(P).硝基苯衍生物对该聚合物的荧光淬灭实验结果表明,当对位取代基团不同时,取代基的推电子能力越强对聚合物P的淬灭效率越高;对相同取代基的淬灭剂而言,邻、对位取代时的淬灭效率明显高于间位取代化合物.淬灭剂是与P通过形成电荷转移络合物而使处于激发态的P分子链发生能量转移的,淬灭剂对P荧光的淬灭效率随其浓度的增大而非线性升高.     

配合物H2 2 ·H2O 的合成新途径

以苯并咪唑和MoO₃等为原料合成得到一个含有Mo—N 键的新型配合物H_{2 2} ·H₂O(bim代表苯并咪唑),并通过红外光谱和单晶X-射线衍射等方法确定了其晶体结构. 结构分析表明:该晶体属于单斜晶系,P2(1)/n空间群. 晶胞参数: a =1.3882(14) nm, b = 1.3927(14) nm, c =1.5940(16) nm,α =     

密度泛函理论对反应CH3＋HCl→←CH4＋Cl的动力学研究

以密度泛函理论（Density functional theory,DFT）在6-311G＊基组水平上对CH3＋HCl→←CH4＋Cl反应进行研究,获得了反应的活化能、电子耦合矩阵元、重组能等动力学重要数据,并以B3LYP方法与实验数值联合佐证了电子转移反应的步骤对整个反应过程的反应速率起决定性作用。     

Lithium bond structures of HnY （n=2, 3; Y=O,S, N）…LiNH2 and the abnormal blue shift of N-Li bond

The optimized geometries of the complexes between HnY （n=2, 3; Y=O, S, N） and LiNH2 have been calculated at the B3LYP/6-311＋＋G^＊＊ and MP2/6-311＋＋G^＊＊ levels. Three stable complexes were obtained. Frequency analysis showed that the enlarged 2N-4Li presents the abnormal blue shift in three complexes. The calculated binding energy with basis set super-position error （BSSE） and zero-point vibrational energy （ZPE） corrections of complex Ⅰ-Ⅲ is -58.65, -31.66 and -69.59 kJ·mol^-1 （MP2）, respectively. Natural bond orbital theory （NBO） analysis has been performed, and the results revealed that the H2O…LiNH2 （complex I） and H3N…LiNH2 （complex Ⅲ） are formed with coexisting σ-s and n-s type lithium bond interactions, complex Ⅱ is formed with ττ-s type lithium bond interaction between HnY （n=2,3; Y=O, N） and LiNH2, and H2S…LiNH2 （complex Ⅱ） is formed with n-s type lithium bond interaction between H2S and LiNH2. Natural resonance theory （NRT） and atom in molecule （AIM） theory have also been studied to investigate the bond order and topological properties of the lithium bond structures.     

Making continental crust: The sanukitoid connection

The average continental crust possesses intermediate compositions that typify arc magmatism and as a result it is believed to have been created at ancient convergent plate boundaries. One possible mechanism for intermediate continental crust formation is the direct production of andesitic melts in the upper mantle. Sanukitoids, which characterize the Setouchi volcanic belt, SW Japan, include unusually high-Mg andesites （HMA）. They were generated by slab melting and subsequent melt-mantle interactions under unusual tectonic settings such as where warm lithosphere subducts into hot upper mantle. Such conditions would have existed in the Archean. Hydrous HMA magmas are likely to have solidified within the crust to form HMA plutons, which were then remelted to produce differentiated sanukitoids. At present, generation and differentiation of HMA magmas may be taking place in the Izu-Bonin-Mariana arc-trench system （IBM）, because （1） HMA magmatism characterizes the initial stages of the IBM evolution and （2） the IBM middle crust exhibits Vp identical to that of the bulk conti- nental crust. Vp estimates for plutonic rocks with HMA compositions support this. However tonalitic composition for middle-crust-forming rocks cannot be ruled out, suggesting an alternative possibility that the continental crust has been created by differentiation of mantle-derived basaltic magmas.