Photochromic Switching of Diradical Character: Design of Efficient Nonlinear Optical Switches
Photochromic Switching of Diradical Character: Design of Efficient Nonlinear Optical Switches
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DOI：
10.1021/jz401228c
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发表时间：
2013-08-01
影响因子：
5.7
通讯作者：
Nakano, Masayoshi
中科院分区：
文献类型：
--
作者：
Okuno, Katsuki;Shigeta, Yasuteru;Nakano, Masayoshi
开壳单线态双自由基分子被广泛研究，因为它们是理解化学键性质的关键。本文提出了光致变色反应中分子化学键不稳定性指标双自由基可逆转换的新概念。从理论上设计了具有各种开壳单线态双自由基性质的光致变色二乙烯衍生物，并阐明了它们的光致变色双自由基转换行为。这些结果有助于基于二自由基特性与二次超极化率之间的关系设计高效的三阶非线性光开关物质。
Open-shell singlet diradical molecules have been widely investigated because they are key to understanding the nature of chemical bonds. We propose a new concept for reversible switching of diradical character-an index of the instability of chemical bonds-of a molecule by photochromic reaction. Photochromic diarylethene derivatives with various open-shell singlet diradical characters are theoretically designed, and their photochrornic diradical character switching behaviors are clarified. These results contribute to designing highly efficient third-order nonlinear optical switching substances based on the correlation between the diradical character and second hyperpolarizability.