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基于增加共轭链长度是增加材料的非线性光学响应的有效手段之一,采用DFT(Density Function Theory)方法研究了以并五、六、七和八吡啶环为篮柄的新的Mbius及Hückel型分子篮(M5、M6、M7、M8、H5、H6、H7和H8)的结构、稳定性及非线性光学性质.随着篮柄尺寸的增长,Mbius及Hückel篮均展示了对篮柄吡啶环数的奇偶依赖性:含有偶数并吡啶环的Mbius型分子篮的第一超极化率(β0)比含有奇数并吡啶环的大(845(M5)<2 323(M6)>1 653(M7)<3 773au(M8));而含有奇数并吡啶环的Hückel型分子篮的β0比含有偶数并吡啶环的大(1 634(H5)>1 226(H6)>4 114(H7)<2 836au(H8)).
Based on the increase of conjugate chain length, which is an effective method to increase nonlinear optical response of materials, DFT (Density Function Theory) method was used to study the new Mbius And the Hückel molecular basket (M5, M6, M7, M8, H5, H6, H7 and H8). As the size of the basket increases, both Mbius and Hückel baskets show Parity dependency on the number of pyridine rings in the basket: The first hyperpolarizability (β0) of the Mbius-type basket containing even-numbered pyridine rings is larger than that of the large (845 (M5) <2 323 (H6)> 1 226 (H6)> 1 634 (M7) <3 773au (M8)), while the β0 of the Hückel-type molecular basket with odd- 4 114 (H7) <2 836au (H8)).