Theoretical investigation on the photoswitchable second-order nonlinear optical properties of a series of B(C6F5)2-coordinated dithienylethene derivatives
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- 作者：Xian-He Liu ; Zeng-Xia Zhao ; zhaozx@jlu.edu.cn ; Jian Wang ; Wei Zhang ; Hong-Xing Zhang ; zhanghx@jlu.edu.cn
- 关键词：B(C6F5)2-coordinated dithienylethene derivatives ; Second-order NLO properties ; Absorption spectra ; DFT
- 刊名：Journal of Photochemistry and Photobiology A: Chemistry
- 出版年：2017
- 出版时间：15 February 2017
- 年：2017
- 卷：335
- 期：Complete
- 页码：155-164
- 全文大小：2531 K
- 卷排序：335
文摘
The photoswitchable second-order NLO properties of a series of B(C6F5)2-coordinated DTE derivatives have been investigated by DFT method. The static first hyperpolarizabilities of ring-opening and ring-closed systems dramatically increase by introducing the appropriate substituents. The ring-closed form 5c owns the largest βtot values, which are 29.8 times larger than that of the corresponding ring-opening form 5o. We analyzed the influence of dispersions on the βtot (ω) at the low-frequency region ω (0.000–0.065 a.u.).