饱和烷烃第二维里系数与分子的拓扑

本文采用图论方法对饱和烷烃第二维里系数B与分子结构的关系进行了探讨，结果发现烷烃二维里系数与Wiener指数具有较好的相关性，并建立了它们之间的一个定量关系，对C2－C8共39个饱和烷烃B的计算表明，计算值与广场珠一致性是令人满意的。拓展了Wiener指数的应用领域，有助于深入理解第二维里系数的物理意义。     

酚类物质的结构因素计算

用数学方法计算出主客体色谱中所需酚类物质的结构因素。     

有机物颜色与分子结构

用共振论、经典电子理论、分子轨道理论等来论述有机物颜色与其分子结构的关系，为人事染色理论的工作者提供帮助。     

我国科学家在纳米信息存储材料领域获突破进展

近日,中国科学院物理研究所和化学研究所的科研人员在Rotaxane类分子的结构与电导转变及其在超高密度信息存储中的应用研究方面再获突破.在此前工作的基础上成功地在H2Rotaxane分子薄膜中实现了可逆的电导变化和可擦除、稳定、重复的近于单分子尺度的纳米级存储,近期出版的《美     

The Gene Expression Profile of D-galactose Induced Aging Model Rat Using cDNA Microarray

In order to study the molecular mechanism of D-galactose induced aging model, cDNA microarray is used to analyze gene expression profiles of both normal and D-galactose induced aging model rats. Dgalactose induced aging model rats are injected with D-galactose, while normal rats are injected with physiological saline as control. After 7 weeks, the two groups of rats are killed simultaneously. Their livers are harvested for genome-wide expression analysis. D-galactose treated rats showed changes in gene expression associated with increase or decrease in xenobiotic metabolism, protein metabolism and energy metabolism.     

Reaction of Silane Alkoxide with Acid Anhydride as a Novel Synthetic Method for Organic-Inorganic Hybrid Materials

Sol-gel method is a potent method to produce new inorganic and organic-inorganic hybrid materials. The key step of this methodology is the hydrolysis of a metal alkoxide or other metal substrates such as acetylacetonates to form hydroxyl metal species, followed by their condensation to metal-oxygen-metal （M - O - M） bonds. In this process, the utilization of water, generally in excess, is essential and alcoholic solvents such as ethanol are often required to homogenize the solution when organic compounds coexist. As the common sol-gel method using water allows for limited uses of organic substrates due to their low solubility and stability in aqueous solution, modified variations of sol-gel method are reauired.     

Design and Synthesis of Structurally Well-Defined Functional Polyolefins via Transition Metal-Mediated Olefin Polymerization Chemistry

1 IntroductionIn fact, ever since the commercialization of PE and PP in the 1950s, the functionalization of polyolefins has been a very interesting research subject attracting attentions from both academic and industrial communities. The so-called polyolefin functionalization is explained as introducing polar functional groups into polyolefins. With the precondition of maintaining the desired properties of polyolefins, polyolefin functionalization confers reactivity to polyolefins, improving…     

GeH2分子的结构与势能函数

运用QCISD方法,在6-311++g（3df,3pd）基组下,对GeH2分子的结构进行优化,得到了它的平衡几何构型和力常数．GeH2分子的稳定结构为夹角91.8度的等腰三角形,基电子态为X1A1,平衡核间距是0.1594nm,离解能是5.98eV．应用多体项展式理论导出了基态GeH2分子的解析势能函数,其等值势能图准确再现了基态GeH2分子的结构特征．     

DCl分子基态(X1Σ+)的分子结构与势能函数

用量子化学计算方法 CCSD（T）和QCISD（T）,分别在基组6-311＋＋G＊＊和cc-pvdz下,优化计算了DCl分子基态的平衡结构和离解能,得到的平衡核间距与实验值吻合。采用标准Murrell—Sorbie函数并进行了非线性最小二乘法拟合,得到了DCl分子势能函数的解析表达式,并进一步计算出DCl分子的力常数及光谱常数。计算结果与实验数据非常吻合。