丙二酸酯中去质子调节的构象开关使高性能紫外极性晶体成为可能。

IF 4.7 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Pub Date : 2025-10-03 DOI:10.1021/acs.inorgchem.5c03880

Zhengyan Lin,Huili Liu,Liling Cao,Ling Huang,Xuehua Dong,Yuqiao Zhou,Daojiang Gao,Ning Ye

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引用次数: 0

摘要

极性晶体材料具有巨大的先进科技应用潜力；然而，由于严格的对称性要求，它们的合成仍然具有挑战性。本文采用高极性、多种构象的柔性π共轭丙二酸基团作为极性功能基模块（FBMs）来克服这一挑战。通过去质子调控的构象开关策略，成功合成了RbLi（C3H2O4）·H2O、Rb2Li(C3H3O4)3·H2O和C(NH2)3（C3H3O4）三个新晶体。值得注意的是，这三种化合物在极性空间基团中结晶，同时表现出强烈的二次谐波产生响应（1.5-3.0 × KH2PO4 (KDP)），大双折射（0.043-0.163@546 nm）和短紫外截止边（230-244 nm）。本研究不仅发现了三种极具潜力的紫外极性晶体，而且阐明了丙二酸盐基fbm的构象演化，为合理设计新型极性晶体材料提供了有价值的指导。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Deprotonation-Regulated Conformational Switching in Malonates Enables High-Performance Ultraviolet Polar Crystals.

Polar crystal materials hold significant potential for advanced scientific and technological applications; however, their synthesis remains challenging due to stringent symmetry requirements. In this work, flexible π-conjugated malonate groups with high polarity and diverse conformations were employed as polar functional basic modules (FBMs) to overcome this challenge. Three new crystals, RbLi(C3H2O4)·H2O, Rb2Li(C3H3O4)3·H2O, and C(NH2)3(C3H3O4), were successfully synthesized via a deprotonation-regulated conformational switching strategy. Remarkably, all three compounds crystallize in polar space groups and simultaneously exhibit strong second-harmonic generation responses (1.5-3.0 × KH2PO4 (KDP)), large birefringence (0.043-0.163@546 nm), and short UV cutoff edges (230-244 nm). This study not only discovers three promising UV polar crystals but also elucidates the conformational evolution of malonate-based FBMs, offering valuable guidance for the rational design of new polar crystal materials.

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来源期刊

Inorganic Chemistry 化学-无机化学与核化学

CiteScore

7.60

自引率

13.00%

发文量

1960

审稿时长

1.9 months

期刊介绍： Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.