分子第一超极化率的分子结构效应研究分子第一超极化率的分子结构效应研究.pdf

2001 59 Vol. 59, 2001 2 , 213~ 219 ACTA CHIMICA SINICA No. 2, 213~ 219 * 詹传郎 王夺元 ( 100080) ( ) , . , : P- P- / , M , a B , , , . ( 类) 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 Investigations of the Molecule- Structure- Factors Influences on the First Hyperpolarizabilities of the Organic Molecules * ZHAN Chua - La g WANG Duo- Yua ( The Center of Molecular Science, Institute of Chemistry, The ChineseAcademy of Sciences, Bejiing, 100080) Abstract The molecule- structure- factors i flue ces, i cludi g the positive/ egative charge i flue ce, the co jugated P- electro umber i flue ce, the co jugated P- atom i flue ce, the li ki g i flue ce a d the do or/ acceptor i flue ce, o the B- values have bee studied. The molecule tra sitio e ergy Ma has bee firstly i troduced to li k the above five i flue ces. A li ear fu ctio group a d a et- like graph for describi g the li ear relatio ship betwee the B- values a d M have bee obtai ed co tai i g all of five i flue ces, from a which o e could fi d the key factor to i flue ce o the B- values a d obtai desired maximum B- value for each i flue ce. So the graph gives out a ew idea a d ope s a ew way to desig a d sy thesize ew orga ic moleculeswith high B- values. Keywords stilbazolium - like dye, hyperpolarizability, solvatochromism, molecule - structure - factor i flue ce, li ear correlatio ,