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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
Conductivity and structure parameters of polyacene homologues were characterized by their electron polarizabilities and homologues, respectively. It was found that the total electron polarizability (α) and π electron polarizability (απ ), And the ratio of the π electron polarizability to the total electron polarizability (απ / α) satisfy the following correlation equation with the same ordinal number (N): Y = a Nβ + b, R ≧ 0.999 = α and απ) απ / α = a Nβ + b, R ≈ 1.0 0 0N = 2 n + 1, where n is the number of structural units and β and β are affected by the symmetry of homologues. The calculated results show that full- Rate and π electron polarizability both increase with the increase of homologous series number, but the increasing rate decreases gradually; the increasing rate of π electron polarizability is higher than that of full price electron; when N → ∞, the increasing rate approaches zero