共轭芳烃分子的定域电负性标度及亲电反应活性  

THE LOCAL ELECTRONEGATIVITY SCALE AND THE ACTIVITY OF ELECTROPHILIC REACTION OF CONJUGATED MOLECULES

作　　者：步宇翔[1] 陈淑兰[1] 马力群[1] 

机构地区：[1]曲阜师范大学化学系,曲卑273165

出　　处：《化学研究与应用》1991年第3期59-64,共6页Chemical Research and Application

摘　　要：本文基于MO理论的基本结果提出了一个标度共轭分子定域电负性的公式: LE_j=-0.168(sum from i to 占 n_i C_ij²E_i/sum from i to 占 n_iC_ij²+1.23)运用此式计算了部分共轭芳烃分子的定域电负性,并讨论了其亲电取代反应的区域选择性,得到了与实验一致的结论。Based on the MO theory results, A new formula for scaling molecular local electronegativity (LE) has been obtained: LE_j=-0.168 sum from i to DCC(n_ic_(ij)E_i)/sum from i to DCC(n_ic_(ij)+1.23)) Making use of it, the conjugated molecular LE have been calculated, the regional selectivity of electrophilic substitute reaction has been discussed and the conclusion agree quite well with experimental results.

关 键 词：共轭芳烃分子 定域电负性 亲电反应活性 

分 类 号：O6[理学—化学]