篮柄的增长对M(o)bius及H ckel分子篮的非线性光学响应的影响

来源 :三峡大学学报（自然科学版） | 被引量 : 0次 | 上传用户：jacky1228

【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(o)bius及Hückel型分子

【作者】

：

王钦王银锋周新文

【机构】

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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】

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三峡大学学报（自然科学版）

【发表日期】

：

2004年期

【关键词】

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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 M(o)bius

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论文部分内容阅读

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(o)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(o)bius及Hüekel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(o)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)＜3 773 au(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)＜2 836 au(H8)).

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篮柄的增长对M(o)bius及H ckel分子篮的非线性光学响应的影响

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