什么是形状对（超）极化率的影响？Moebius、环状和线性氮取代多并苯的比较研究
What is the Shape Effect on the (Hyper)polarizabilities? A Comparison Study on the Moebius, Cyclic, and Linear Nitrogen-Substituted Polyacenes
摘要：
骨架形状对静态极化率和第一超极化率有何影响？本文首次在MP2/6-31+G（d）水平上对含氮多并苯的Moebius带、无结环状带和线性带进行了比较研究。打开Moebius带结形成环状带，α_0值从268 au增加到323 au，β_0值从393（Moebius）增加到1049 au（环状）约3倍。此外，打开循环带以形成线性带，α_0值从323 au增加到476 au。而β_0值也从1049（环状）增加到2814 au（线性）约3倍。静态（超）极化率的变化很好地解释了莫比乌斯，环状和线性氮取代的聚并苯之间的几何差异。
英文摘要：
How does the framework shape influence the static polarizability (alpha_0) and the first hyperpolarizability (beta_0)? This work, for the first time, presents a comparison study at the MP2/6-31+G(d) level, by using the nitrogen-substituted polyacenes as models: the Moebius strip with a knot, the cyclic strip without knot, and the linear strip. Opening the knot of the Moebius strip to form the cyclic strip, it leads to the increase of the alpha_0 from 268 au to 323 au and the beta_0 value increases about three times from 393 (Moebius) to 1049 au (cyclic). Further, opening the cyclic strip to form the linear strip, the alpha_0 value increases from 323 au to 476 au. While the beta_0 value as well increases about three times from 1049 (cyclic) to 2814 au (linear). The changes in the static (hyper)polarizabilities are well explained by the geometrical differences among the Moebius, cyclic, and linear nitrogen-substituted polyacenes.
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