Optimization of Spatial Arrangement and Optical Nonlinearity of Chalcone Crystals by Halogen Substituted Donor Groups
Optimization of Spatial Arrangement and Optical Nonlinearity of Chalcone Crystals by Halogen Substituted Donor Groups
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DOI：
10.1021/acs.cgd.2c01451
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发表时间：
2023-03
期刊：
影响因子：
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通讯作者：
Tianhua Wang;Jinkang Ma;K. Xu;Rui Chen;Xueting Mu;Lifeng Cao;Bing Teng
中科院分区：
文献类型：
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作者：
Tianhua Wang;Jinkang Ma;K. Xu;Rui Chen;Xueting Mu;Lifeng Cao;Bing Teng
通过引入卤素取代基来控制分子排列是一种非常有效的晶体设计方法。因此，通过引入F、Cl、Br和I，分别合成了四种查尔酮衍生物EFDAN、ECDAN、EBDAN和EIDAN。适当尺寸的含Cl、Br元素的可调谐晶体具有较好的空间排列，有利于非线性的增加。理论计算表明，电子从氨基和相邻苯环转移到共轭桥是晶体非线性的主要贡献者。同时，所有四种晶体都具有更高的透明度、更高的热稳定性和更低的介电常数。本工作通过卤素元素的合理替代实现了对晶体结构的控制，为其他有机非线性材料的设计提供了可行的思路。
Controlling the molecular arrangement by introducing halogen element substituents is a very effective crystal design method. Therefore, four chalcone derivatives, EFDAN, ECDAN, EBDAN, and EIDAN, were synthesized by introducing F, Cl, Br, and I, respectively. The tunable crystals containing Cl and Br elements with appropriate size have a better spatial arrangement, which is conducive to the increase of nonlinearity. Theoretical calculations indicate that electron transfer from the amino group and the adjacent benzene ring to the conjugated bridge is the main contributor to the crystal nonlinearity. Meanwhile, all four crystals have higher transparency, greater thermal stability, and lower dielectric constant. This work realizes the control of crystal structure through the rational replacement of halogen elements and provides a feasible idea for the design of other organic nonlinear materials.