Theoretical Studies on the Interaction between Metal Cations and Cytosine, Guanine

1 INTRODUCTION The study on the interaction between metal cations and biomacromolecules is one of the important subjects of bioinorganic chemistry. As is well known, the metal ions play an important role in keeping the basic structures and realizing the normal functions of biomacromolecules like proteins, nucleic acid, and peptide hormone[1]. However, at present the interac- tion mechanism has not been understood yet. In recent years remarkable achievements have been obtained in this fie…     

考虑替代模型不确定性的结构动力特性全局敏感性分析

结构参数的不确定性必然导致其动力特性具有不确定性,全局敏感性分析是定量各不确定参数动力特性影响大小的有效手段.但是全局敏感性分析具有计算花费高的问题,为此采用快速Gauss(高斯)过程模型来降低计算成本.此外,该文采用的是全局Gauss过程模型而不是它的均值函数来进行全局敏感性分析,考虑了替代模型不确定性,给出了敏感性指标的分布.该方法的可靠性通过具有解析敏感性指标值的测试函数得到验证.最后,将该方法用于安庆铁路长江大桥动力特性的敏感性分析.     

Theoretical Studies on the Intramolecular Electron Transfer in Some Aromatic Systems

1 INTRODUCTION As early as forty years ago, Lippert et al. found that there is a double-fluorescence phenomenon of the compound 4-(N,N-dimethylamino)benzonitrile (4DMAB-CN)[1]. Subsequently, similar phenomenon was observed in the same kind of compounds[2～5]. Two bands exist in these fluorescence spectra, repre- senting respectively that the minor and macro axis polarizations are hardly and easily affected by the polar solvent. This phenomenon can be explained by the intramolecular e…     

N，N-二甲基苯胺和苯醌间光诱导电荷转移

研究了N ,N 二甲基苯胺和苯醌间光诱导电荷转移的溶剂效应 .首先在B3LYP/ 6 31G 水平上对给体和受体进行构型优化 ,然后采用优化的给受体构型在Cs 对称性下计算得到两种相对稳定的复合物构象P和T .在CIS/ 6 31+G 水平上计算复合物气相激发态 ,结果发现 ,构象P的第三单重激发态发生分子间的完全电荷分离 ,构象T的第三激发单重态发生分子间的部分电荷分离 .在上述同样水平上计算复合物溶剂条件下的激发态性质 ,与气相结果相比表明 ,溶剂中两种构象的第三单重激发态均发生完全电荷分离 ,吸收光谱均发生较大红移 .