Chiral Ligand-Induced Second-Harmonic Generation Response in Helical One-Dimensional Hybrid Lead Bromides

IF 4.3 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Pub Date : 2025-06-02 DOI:10.1021/acs.inorgchem.5c01893

Qiao-Feng Huang, Shu-Fang Yan, Yi-Fan Fu, Wenlong Liu, Jiajing Wu, Sheng-Ping Guo

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Abstract

Chiral hybrid organic–inorganic metal halides have garnered broad attention due to their unique optoelectronic properties. Here, a pair of chiral helical lead halides, (d-/l-pro)PbBr₃·H₂O (pro = proline), with centimeter-size has been successfully synthesized via integrating three types of functional building units including chiral amino acid ligand, ns² metal cations, and halide anion. Their structures are composed of one-dimensional helical {[Pb₂Br₆]^2–}_∞ chains formed by face-sharing distorted [PbBr₆]^4– octahedra, which are separated by chiral cations and crystallize into the space group P2₁. They present a phase-matchable second-harmonic-generation (SHG) response and moderate birefringence. First-principles calculations elucidate that the effective SHG performances originate from the synergetic contribution of chiral cations and distorted [PbBr₆]^4– octahedra. This work not only enriches the structural chemistry of lead-based hybrid halides but also provides an important reference for the development of chiral metal halides.

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螺旋一维杂化溴化铅中手性配体诱导的二次谐波响应

手性杂化有机-无机金属卤化物因其独特的光电性能而受到广泛关注。本研究通过整合手性氨基酸配体、ns2金属阳离子和卤化物阴离子三种功能构建单元，成功合成了一对厘米大小的手性螺旋型卤化铅（d-/l-pro）PbBr3·H2O （pro =脯氨酸）。它们的结构是由面共享畸变[PbBr6]4 -八面体形成的一维螺旋{[Pb2Br6]2 -}∞链组成，由手性阳离子分隔，结晶成空间群P21。它们具有相位匹配的二次谐波（SHG）响应和适度的双折射。第一性原理计算表明，有效的SHG性能源于手性阳离子和扭曲的[PbBr6]4 -八面体的协同作用。这项工作不仅丰富了铅基杂化卤化物的结构化学性质，而且为手性金属卤化物的开发提供了重要参考。

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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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.