Design, synthesis and characterization of a novel chalcone derivative crystal with high second harmonic generation efficiency

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2025-10-03 DOI:10.1016/j.molstruc.2025.144256

Kaiwen Hu , Yumeng Zhai , Jinkang Ma , Fanghao Xuan , Yaqi Qin , Xiaoyu Feng , Lifeng Cao , Dongwei Zhai , Bing Teng

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Abstract

This paper reports the design, synthesis, and performance study of a novel chalcone derivative crystal, NPPD ((2E,4E)-1-(3-nitrophenyl)-5-phenylpent-2, 4-diene-1-one). By introducing a strong electron acceptor (nitro group) and extending the conjugated bridge (increasing the number of C=C double bonds), NPPD exhibits significant nonlinear optical properties. The space group of NPPD is P2₁2₁2₁, which belongs to the orthorhombic crystal system. Theoretical calculations show that the first hyperpolarizability (β) of NPPD is as high as 56.23 × 10⁻³⁰ esu. The second-order harmonic generation (SHG) intensity of NPPD was experimentally measured to be 25 times that of the KDP crystal. Furthermore, NPPD has a light transmittance of 98.62 % within the wavelength range of 800-1600 nm. The optical bandwidth calculated from the absorption curve is 2.67 eV. NPPD also has good thermal stability (initial decomposition temperature 197.86 °C). These excellent properties indicate the potential application of NPPD as a high-performance nonlinear optical material.

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一种具有高二次谐波产生效率的新型查尔酮衍生物晶体的设计、合成和表征

本文报道了一种新型查尔酮衍生物晶体NPPD (（2E,4E)-1-（3-硝基苯基）-5-苯基戊- 2,4 -二烯-1- 1）的设计、合成和性能研究。通过引入一个强电子受体（硝基）和扩展共轭桥（增加C=C双键的数量），NPPD表现出显著的非线性光学性质。NPPD的空间群为P2₁2₁2₁，属于正交晶系。理论计算表明NPPD的第一超极化率（β）高达56.23 × 10−30 esu。实验测得NPPD的二阶谐波产生强度是KDP晶体的25倍。在800 ~ 1600 nm波长范围内，NPPD的透光率为98.62%。根据吸收曲线计算出的光带宽为2.67 eV。NPPD还具有良好的热稳定性（初始分解温度为197.86℃）。这些优异的性能表明了NPPD作为高性能非线性光学材料的潜在应用前景。

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

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.