分子第一超极化率的分子结构效应研究

摘要

以(类)杂芪染料等十种有机分子为例，研究了分子结构效应对有机分子第一超极化率的影响规律.将分子结构效应归为五类，即：正负电荷效应、共轭π-电子数效应、共轭π-原子效应、联接效应和电子给/受体效应，得到了用简单的分子跃迁波数νa来表示分子结构效应对第一超极化率影响的线性方程组和网状关系图，该图不仅反映了每种结构因素对β值的影响规律及其所能给出的最高第一超极化率，更反映了这五种结构因素对第一超极化率的不同影响规律间的关系，指出了最能增大第一超极化率的结构因素是正电荷效应，为设计具有特殊光学窗口的有机分子提供一个新概念和新途径.%The molecule-structure-factors influences, including the positive/negative charge influence, the conjugated π-electron number influence, the conjugated π-atom influence, the linking influence and the donor/acceptor influence, on the β-values have been studied. The molecule transition energy νa has been firstly introduced to link the above five influences. A linear function group and a net-like graph for describing the linear relationship between the β-values and νa have been obtained containing all of five influences, from which one could find the key factor to influence on the β-values and obtain desired maximumβ-value for each influence. So the graph gives out a new idea and opens a new way to design and synthesize new organic molecules with high β-values.