聚并苯同系分子的电子极化率与同系序数的相关性研究

聚并苯同系分子的电子极化率与同系序数的相关性研究 Studies on Connectivity Between the Electronic Polarizability of Polyacene Homologue and Homologous Number 李良超 LI Liang\|chao 1 first-author 程孟琪 CHEN Meng\|qi 1 杨毅涌 YANG Yi\|yong 1 李进 LI Jin 1 荆州师范学院化学系,湖北,荆州,434100 荆州师范学院化学系,湖北,荆州,434100 Department of Chemistry, Jingzhou Teachers College Department of Chemistry, Jingzhou Teachers College 用聚并苯同系物的电子极化率和同系序数分别表征其导电性和结构参数 ,经研究发现 ,聚并苯同系物的全价电子极化率 （α）和 π电子极化率 （απ ） ,以及 π电子极化率占全价电子极化率的比例 （απ/ α） ,与同系序数 （N）之间满足下列相关方程 :Y =a Nβ + b,R≥ 0 .999（Y =α和απ）απ/α =a Nβ + b ,R≈ 1.0 0 0N=2 n+ 1,n为结构单元数 ,β和 β 受同系物的对称性影响 .计算结果表明 ,全价电子极化率和 π电子极化率均随同系序数的增加而增大 ,但增率逐渐降低 ;π电子极化率的增率高于全价电子 ;当 N →∞时 ,增率趋近于零 One of the very brisk filed of the theory chemistry is that studies on the relation between the conductivity and their structure of polyacene homologue .The conductivity and structure parameter of polyacene homologue is characterized by their electronic polarizability and homologous number respectively. The study find that a set correlation equation was contented with the polarizability of total and (electrons and the ratios（%） of the (electronic polarizability to the total electronic polarizability of polyacene homologue and homologous number （ N ）:α（ or α π）=aN β+b, R≥0.999 α π/α=aN β +b,R≈1.000Where, N=2n+1, n is structural unit numbers, β and β are varying with symmetry of homologue. The calculating results indicate that the polarizability of total and π electrons increase with the increasing of the homologous number, but the increasing rate reduces gradually. When n→∞ ,the increasing rate tends to be zero. 聚并苯 电子极化率 同系序数 polyacene electronic polarizability homologous number O642 湖北省教委科研基金资助项目! （99C0 6 9） 2001-02-01 2021-04-01 2