中国科学院理化技术研究所公丕富团队报道了羟基引入氢键重构以实现强二次谐波产生。2025年9月15日出版的《结构化学》杂志发表了这项成果。

非中心对称（NCS）晶体结构是全固态激光器中二次谐波产生（SHG）的关键，但远不如中心对称（CS）晶体结构普遍。

研究组报道了苯磺酸盐衍生物通过羟基的加入从CS到NCS的结构转变，新发现的CN₃H₆C₆H₅SO₃ （CS）和CN₃H₆C₆H₄SO₃(OH) （NCS）的转变说明了这一点。引入的羟基诱导氢键重建，有效地打破了原有的中心对称性。所得的NCS化合物具有显著的非线性光学（NLO）性能，包括强SHG响应（1.6 × KDP，粒径为200-250 um），宽带隙（UV截止于290 nm，相应带隙为4.37 eV）和大双折射（0.21@1064nm），显示出作为UV NLO晶体材料的优异潜力。

附：英文原文

Title: From centrosymmetric CN3H6C6H5SO3 to non-centrosymmetric CN3H6C6H4SO3(OH): Hydroxyl introduced hydrogen bond reconstruction to realize strong second harmonic generation

Author: anonymous

Issue&Volume: 2025-09-15

Abstract: Non-centrosymmetric (NCS) crystalline structures, critical for second harmonic generation (SHG) in all-solid-state lasers, are far less prevalent than their centrosymmetric (CS) counterparts. In this study, we report a structural transformation from CS to NCS configuration in benzenesulfonate derivatives via hydroxyl group incorporation, as illustrated by the transition in the newly discovered CN3H6C6H5SO3 (CS) and CN3H6C6H4SO3(OH) (NCS). The introduced hydroxyl groups induce hydrogen bond reconstruction, effectively breaking the original centrosymmetry. The resulting NCS compound exhibits remarkable nonlinear optical (NLO) properties, including a strong SHG response (1.6 × KDP with the particle sizes of 200-250 um), a wide bandgap (UV cutoff at 290 nm, corresponding band gap is 4.37 eV), and a large birefringence (0.21@1064nm), demonstrating excellent potential as an UV NLO crystal material.

DOI: 10.1016/j.cjsc.2025.100707

Source: http://cjsc.ac.cn/cms/issues/877