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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Redox control of ferrocene-based complexes with systematically extended π-conjugated connectors: switchable and tailorable second order nonlinear optics
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Redox control of ferrocene-based complexes with systematically extended π-conjugated connectors: switchable and tailorable second order nonlinear optics

机译：具有系统扩展的π共轭连接器的二茂铁基配合物的氧化还原控制：可切换和可定制的二阶非线性光学

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摘要

The studies of geometrical structures, thermal stabilities, redox properties, nonlinear responses and optoelectronic properties have been carried out on a series of novel ferrocenyl (Fc) chromophores with the view of assessing their switchable and tailorable second order nonlinear optics (NLO). The use of a constant Fc donor and a 4,4'-bipyridinium acceptor and varied conjugated bridges makes it possible to systematically determine the contribution of organic connectors to chromophore nonlinear optical activities. The structures reveal that both the reduction reactions and organic connectors have a significant influence on 4,4'-bipyridinium. The potential energy surface maps along with plots of reduced density gradient mirror the thermal stabilities of the Fc-based chromophores. The first and second reductions take place preferentially at the 4,4'-bipyridinium moieties. Significantly, the reduction processes result in the molecular switches with large NLO contrast varying from zero or very small to a large value. Moreover, time-dependent density functional theory results indicate that the absorption peaks are mainly attributed to Fc to 4,4'-bipyridinium charge transfer and the mixture of intramolecular charge transfer within the two respective 4,4'-bipyridinium moieties coupled with interlayer charge transfer between the two 4,4'-bipyridinium moieties. This provides us with comprehensive information on the effect of organic connectors on the NLO properties.
机译：对一系列新型二茂铁（Fc）发色团进行了几何结构，热稳定性，氧化还原特性，非线性响应和光电特性的研究，以评估其可切换和可定制的二阶非线性光学（NLO）。恒定的Fc供体和4,4'-联吡啶鎓受体以及各种共轭桥的使用使得系统地确定有机连接体对发色团非线性光学活性的贡献成为可能。该结构表明，还原反应和有机连接基均对4,4'-联吡啶有重要影响。势能表面图以及密度减小的梯度图反映了Fc基发色团的热稳定性。第一次和第二次还原反应优先发生在4,4'-联吡啶部分。明显地，还原过程导致具有大的NLO对比度的分子开关从零或非常小变化到很大的值。此外，随时间变化的密度泛函理论结果表明，吸收峰主要归因于Fc的4,4'-联吡啶电荷转移以及两个各自的4,4'-联吡啶部分中的分子内电荷转移与层间电荷的混合物在两个4,4'-联吡啶部分之间转移。这为我们提供了有关有机连接器对NLO性能影响的综合信息。

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