通过范德华层状结构优化增强 π 共轭氟氧化物的双折射,Crystal Growth & Design

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通过范德华层状结构优化增强 π 共轭氟氧化物的双折射
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2024-04-01 , DOI: 10.1021/acs.cgd.3c01033
Wenyao Zhang ₁ , Zichen Li ₁ , Xudong Leng ₂ , Qun Jing ₂ , Qiao Wen ₁

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开发生产新型双折射材料的有效方法已成为一项重要而紧迫的任务。在这里，我们建议使用有机单元作为结构指导来获得有机-无机杂化结构，其中氟氧化物单元用于优化有机基序的排列，从而增强结构的光学各向异性。两种新型含C(NH ₂ ) ₃⁺的氟钒酸盐，[C(NH ₂ ) ₃ ] ₃ V ₂ O ₄ F ₅ (Gu ₃ V ₂ O ₄ F ₅ )和[C(NH ₂ ) ₂ NHCH ₂ COOH] ₂ VOF ₅（胍基乙酸-VOF ₅，GA ₂ VOF ₅）尺寸高达5 × 4 × 0.1 和5 × 3 × 1 mm ³，已通过简单的反应成功设计和生长。值得注意的是，Gu ₃ V ₂ O ₄ F ₅具有优化的二维（2D）范德华层结构。它在 546 nm（cal.）处显示出 0.35 的双折射率；这比大多数先前报道的基于 C(NH ₂ ) ₃⁺的有机-无机化合物的双折射要大。此外，它还具有紫外线截止边缘。 GA ₂ VOF ₅是第一种含 GA 的氟钒酸盐，经实验验证，在 546 nm（cal.）处的双折射率为 0.066。理论计算表明，在标题化合物中观察到的显着双折射主要源于π共轭单元和[VO _x F _{6– x} ]（x = 1和2）基团的掺入。我们的研究进一步证实了结构优化在结构驱动功能材料设计和工程中的有效性。

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Enhancement of Birefringence in π-Conjugated Oxyfluorides Achieved via van der Waals Layered Structural Optimization

The development of efficient methods for producing novel birefringent materials has become a significant and urgent undertaking. Herein, we propose to use organic units as a structural guide to obtain organic–inorganic hybrid structures, where oxyfluoride units are used to optimize the arrangement of organic motifs, resulting in an enhanced optical anisotropy of the structure. Two novel C(NH₂)₃⁺-containing oxofluorovanadates, [C(NH₂)₃]₃V₂O₄F₅ (Gu₃V₂O₄F₅) and [C(NH₂)₂NHCH₂COOH]₂VOF₅ (guanidinoacetic acid-VOF₅, GA₂VOF₅) with dimensions up to 5 × 4 × 0.1 and 5 × 3 × 1 mm³, have been successfully designed and grown via facile reactions. Remarkably, Gu₃V₂O₄F₅ features an optimized two-dimensional (2D) van der Waals layer structure. It shows a birefringence of 0.35 at 546 nm (cal.); this is larger than most previously reported birefringences of C(NH₂)₃⁺-based organic–inorganic compounds. Additionally, it possesses an ultraviolet cutoff edge. GA₂VOF₅ is the first GA-containing oxofluorovanadate with a birefringences of 0.066 at 546 nm (cal.), which was verified experimentally. Theoretical calculations show that the remarkable birefringence observed in the title compounds primarily arises from the incorporation of π-conjugated units and [VO_xF_6–x] (x = 1 and 2) groups. Our study further confirms the effectiveness of structural optimization in the design and engineering of structural-driven functional materials.

更新日期：2024-04-01

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