From (C6H5N2)2CdCl4 to (C6H5N2)2ZnCl4, Chirality Transformation to Realize a Nonlinear Optical Organic-Inorganic Hybrid Halide with Balanced Comprehensive Performance.
{"title":"From (C<sub>6</sub>H<sub>5</sub>N<sub>2</sub>)<sub>2</sub>CdCl<sub>4</sub> to (C<sub>6</sub>H<sub>5</sub>N<sub>2</sub>)<sub>2</sub>ZnCl<sub>4</sub>, Chirality Transformation to Realize a Nonlinear Optical Organic-Inorganic Hybrid Halide with Balanced Comprehensive Performance.","authors":"Die-Xue Yang, Yi-Lei Lv, Jian-Dong Guo, Wen-Ye Gao, Wenlong Liu, Ru-Ling Tang","doi":"10.1021/acs.inorgchem.5c00076","DOIUrl":null,"url":null,"abstract":"<p><p>Nonlinear optical (NLO) crystals are critical for modern optical devices. In this study, two new hybrid metal halides, (C<sub>6</sub>H<sub>5</sub>N<sub>2</sub>)<sub>2</sub>CdCl<sub>4</sub> (<b>1</b>) and (C<sub>6</sub>H<sub>5</sub>N<sub>2</sub>)<sub>2</sub>ZnCl<sub>4</sub> (<b>2</b>), were synthesized by a mild solution method. <b>1</b> and <b>2</b> crystallize in different chiral space groups of <i>P</i>4<sub>3</sub>2<sub>1</sub>2 and <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, respectively. Their crystal structures are composed of [MX<sub>4</sub>]<sup>2-</sup> (M = Cd, Zn) tetrahedrons and (C<sub>6</sub>H<sub>5</sub>N<sub>2</sub>)<sup>+</sup> cations with different arrangements. They both have wide band gaps (3.98 and 3.83 eV). Attractively, <b>2</b> exhibits a SHG (second-harmonic generation) effect of 1.2 × KDP, large birefringence (0.22@546 nm), and a high laser damage threshold (35 × AgGaS<sub>2</sub>), and can be grown up to centimeter level. Theoretical calculations show that these properties result from the ordered arrangement of organic cations and the synergistic effect of [MX<sub>4</sub>] tetrahedra, providing a new example to develop high-performance NLO materials by cation regulation.</p>","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":" ","pages":""},"PeriodicalIF":4.3000,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.inorgchem.5c00076","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
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Abstract
Nonlinear optical (NLO) crystals are critical for modern optical devices. In this study, two new hybrid metal halides, (C6H5N2)2CdCl4 (1) and (C6H5N2)2ZnCl4 (2), were synthesized by a mild solution method. 1 and 2 crystallize in different chiral space groups of P43212 and P212121, respectively. Their crystal structures are composed of [MX4]2- (M = Cd, Zn) tetrahedrons and (C6H5N2)+ cations with different arrangements. They both have wide band gaps (3.98 and 3.83 eV). Attractively, 2 exhibits a SHG (second-harmonic generation) effect of 1.2 × KDP, large birefringence (0.22@546 nm), and a high laser damage threshold (35 × AgGaS2), and can be grown up to centimeter level. Theoretical calculations show that these properties result from the ordered arrangement of organic cations and the synergistic effect of [MX4] tetrahedra, providing a new example to develop high-performance NLO materials by cation regulation.
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.
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