| 刘柳斜,李权.化学通报,2014,77(8):790-794. |
| 单体间距离对二体分子一阶超极化率的影响 |
| The theoretical studies for the effect of the first hyperpolarizabilities with different inter-chromophore distances |
| 投稿时间：2014-01-11 修订日期：2014-02-08 |
| DOI： |
| 中文关键词: 一阶超极化率 分子间距离 溶剂效应 |
| 英文关键词:First hyperpolarizabilities Inter-chromophore distances Solvent effect |
| 基金项目: |
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| 摘要点击次数: 2931 |
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| 中文摘要: |
| 近年来实验发现通过化学键调整分子间空间取向可以提高其非线性光学（NLO）响应系数。我们以对硝基苯酚分子为单体，利用化学键将两个单体连接得到一系列二体分子，用量子化学方法计算了它们的一阶超极化率（β）。研究表明，二体分子的β值与单体间距离和连接方式有关，并在一定距离时出现极大值；而且，此类分子的β值具有显著的溶剂效应，但与单体间距离的依赖关系和气相中相同。可见通过化学键改变单体间距离和连接方式可以作为提高有机分子NLO响应系数的有效途径。 |
| 英文摘要: |
| In recent years, experiments have shown that the relative arrangement and orientation among chromophores can be adjusted by bonds to enhance their nonlinear optical (NLO) responses. In this work, we choose the p-nitrophenol molecule as a monomer, and link them with chemical bonds to form a series of dimers with different inter-chromophore distances. Calculations with quantum chemistry methods revealed a close relationship of their first hyperpolarizability (β) with the inter-chromophore distances, as well as with the linking modes, both in gas and solvent. A maximum β value at a certain inter-chromophore distance and significant solvent effect were noted for these dimers. Linking chromophores properly with chemical bonds is thus an effective way to enhance to their NLO responses. |
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