DBr分子基态(X~1Σ~+)的结构与势能函数

用量子化学计算方法CCSD和QCISD,分别在基组6-311++G**和TZV下,优化计算了DBr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基本吻合.采用标准Murrell—Sorbie函数进行非线性最小二乘法拟合,得到了DBr分子势能函数的解析表达式,并进一步计算出DBr分子的力常数及光谱常数.     

OCS分子基态(X3A'''')的势能函数

应用群论及原子分子反应静力学方法推导了OCS分子的电子态及其离解极限,采用B3P86方法,在CC-PVTZ水平上,优化出OCS基态分子稳定构型为三重态的Cs构型,其平衡核间距RC-S=0.1768nm、RC-O=0.1179nm、∠OCS=122.9,°能量为-512.0405 a.u.。同时计算出基态的简正振动频率:对称伸缩振动频率ν(A′)=354.5cm-1,弯曲振动频率ν(A′)=633.5cm-1和反对称伸缩振动频率ν(A′)=1792.8cm-1。在此基础上,使用多体项展式理论方法,导出了基态OCS分子的全空间解析势能函数,该势能函数准确再现了OCS(Cs)平衡结构。     

硫氧还蛋白还原酶结构分形研究

提出并应用改进的分形方法对硫氧还蛋白还原酶(TrxR)结构进行研究。建立了适用于TrxR的分形及数据处理方法。发现正常的TrxR的结构分维值约为1.33,氧化后结构分维值增大。提出了蛋白质结构分维值是表征蛋白质分子状态的重要特征之一的观点,并结合TrxR验证了该观点。提出了药物分子分维值应与靶酶的结构分维值相契合的观点,并结合以TrxR为靶点的药物研发实验验证了该观点。     

CN分子基态(X2Σ+)的结构与分析势能函数

利用原子分子反应静力学的有关原理,推导出了CN分子的合理离解极限.采用密度泛函理论的B3LYP方法和二次组态相互作用的QCISD和QCISD(T)等理论方法,在D95(d),6-311G*和6-311 G*基组下,对CN分子基态的平衡结构、离解能和谐振频率进行了优化计算,利用QCISD/6-311 G*对CN分子的基态进行了单点能量扫描,并将扫描结果用正规方程组拟合Murrell-Sorbie势能函数.由拟合得到的势能函数计算与X2∑ 态相应的光谱常数(Be、eα、ωe和ωeχe),其结果与实验符合得较好.     

分子印迹聚合物研究进展

评述了近两年来分子印迹聚合物在制备、应用及其识别机理方面的最新进展。     

Optical mapping of a rice BAC clone using restriction endonuclease and imaging with fluorescent microscopy at single molecule level

A method of constructing restriction map by optical mapping and single molecule fluorescent microscopy is described. DNA molecules were aligned and adsorbed on a glass coverslip surface by a modified “molecular combing” technique, and then the surface-immobilized DNAs were cleaved in situ with a restriction endonuclease. Individual DNA molecules digested by the endonuclease EcoRⅠ were observable with fluorescent microscopy. Using optical mapping, a physical map of a rice bacterial artificial chromosome clone was constructed. This method will facilitate genomic mapping and tracing the dynamic process in real time at a single molecule level with fluorescence microscopy.     

水溶性杯芳烃在分析化学中的应用

综述了水溶性杯芳烃在分析化学中的研究进展，主要阐述了水溶性杯芳烃在光度法、电化学、色谱分离、毛细管电泳及分子识别等方面的应用。     

Self-aggregation of vapor-liquid phase transition

The concept of the molecular free path is introduced to derive a criterion distinguishing active molecules from inactive molecules in liquid phase. Based on molecular self-aggregation theory a concept of the critical aggregation concentration (CAC) of active molecules is proposed to describe the physical configuration before the formation of the nuclei in the process of vapor-liquid phase transition. All active molecules exist in the form of the monomer when the concentration of active molecules is lower than CAC, while the active molecules will generate aggregation once the concentration of the active molecules reaches CAC. However, these aggregates with the aggregation number N smaller than 5 can steadily exist in bulk phase. The other excess active molecules can only produce infinite aggregation and form a critical nucleus of vapor-liquid phase transition. Without outer perturbation the state point of CAC corresponds to the critical superheated or supercooled state in the process of vapor-liquid phase transition. With the aggregate property, the interfacial tension between the bulk phase and the tiny new phase is predicted and a correction is made for the classical nucleation rate in a quite good agreement with experimental results.     

单官能团分子在缩聚反应中对分子量及其分布的影响

本文建立了单官能团分子对A-B 型、A-A、B-B 型二类线型缩聚反应产物的分子量分布影响的偏微分方程,并用Laplace 变换法求解,得到此二类缩聚反应类型的分子量分布.文中还详细讨论了缩聚反应产物中端基结构不同的分子的分子量分布.     

程序控温动态分析对聚醚醚酮结构特征的研究（Ⅱ）探针分子四氢呋喃对PEEK结构的研究

采用程序控温动态分析方法．以四氢呋喃为探针分子，通过考察四氢呋喃分子在ＰＥＥＫ样品上的程序升温解吸（ＴＰＤ）行为，讨论了不同ＰＥＥＫ样品的结构特征．结果发现：探针分子与ＰＥＥＫ的相互作用受ＰＥＥＫ结构特征的影响；由探针分于四氢呋喃与ＰＥＥＫ的作用强度及与ＰＥＥＫ作用的探针分子量，可判断不同ＰＥＥＫ样品分子结构和结晶结构的差异．