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篮柄的增长对Mbius及Hückel分子篮的非线性光学响应的影响

Growth Effect of Basket Handles on Nonlinear Optical Response of Mbius and Hückel Molecular Basket
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摘要 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Mbius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,Mbius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Mbius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)). As increasing the length of the conjugated chain is one of the effective method to increase the nonlinear optical（NLO） response,we use the DFT method to study the structures,stabilities,and nonlinear optical properties of the Mobius and Hückel molecular baskets with the basket handle formed by penta-,hexa -,hepta-,and octa-pyridines （M5、M6、M7、M8、H5、H6、H7,and H8）.It is noticeable that,as the increasing of lengths of the basket handle,both the Mobius and Hückel molecular baskets exhibit a pyridineparity dependence of the first hyperpolarizability.The static first hyperpolarizability （β0） of Mobius molecular basket with an even number of pyridine rings is larger than that with an odd number of pyridine rings （845 （M5） 〈 2323 （M6） 〉 1653 （M7） 〈 3773 au （M8））; while β0 of Hückel molecular basket with an even number of pyridine rings is larger than that with an odd number of pyridine rings （1634（H5）〉1226（H6）〉4114 （H7）〈2836 au （H8））.
作者 王钦 王银锋 周新文
机构地区 吉林大学理论化学计算国家重点实验室 井冈山大学应用化学研究所 三峡大学生物与制药学院
出处 《三峡大学学报（自然科学版）》 CAS 2014年第3期98-101,共4页 Journal of China Three Gorges University：Natural Sciences
基金 国家自然科学基金项目(21362015) 江西省科技厅青年科学基金项目(20114BAB213007) 江西省教育厅青年科学基金项目(GJJ12486) 井冈山大学博士科研启动基金项目(JZ10045)
关键词 非线性光学 分子篮 增长效应 莫比乌斯 奇偶性 nonlinear optics molecular basket growth effect Mobius parity
分类号 O641 [理学—物理化学]
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参考文献13

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三峡大学学报（自然科学版）
2014年 第3期

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