分子第一超极化率的分子结构效应研究  

Investigations of the Molecule-Structure-Factors Influences on the First Hyperpolarizabilities of the Organic Molecules

作　　者：詹传郎[1] 王夺元[1] 

机构地区：[1]中国科学院化学研究所,分子科学中心,北京100080

出　　处：《化学学报》2001年第2期213-219,共7页Acta Chimica Sinica

基　　金：国家自然科学基金 ( 2 0 0 72 0 39和 19832 0 30 )资助项目

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 。The molecule - structure - factors influences, including the positive/negative charge influence, the conjugated st - electron number influence, the conjugated pi - atom influence, the linking influence and the donor/acceptor influence, on the beta - values have been studied. The molecule transition energy v(a) 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 beta - values and v(a) have been obtained containing all of five influences, from which one could find the key factor to influence on the beta - values and obtain desired maximum beta - 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 beta - values.

关 键 词：杂芪染料 分子第一超极化率 溶致变色 分子结构效应 线性相关 有机分子 

分 类 号：O641[理学—物理化学]