Chalcones are privileged structures in chemistry because they present a variety of possibilities for the construction of new molecules, which can be obtained from natural sources or by synthesis. In the solid-state, chalcones can crystalize into various space groups, and their molecular arrangements are directly associated with their chemical and physical properties. The aim of the present work was to investigate the structural, vibrational, electronic and non-linear optical (NLO) properties of a novel chalcone crystal (2E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (C₁₆H₁₃ClO₃, hereafter named CLPMP). This chalcone was synthesized and characterized by single-crystal X-ray Diffraction (XRD), Fourier Transform Raman (FT-Raman), Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR), and Ultraviolet-visible (UV–Vis) spectroscopy. The thermal stability of CLPMP was also evaluated by thermogravimetric analysis (TGA) and differential thermogravimetric (DTG). Theoretical quantum chemistry calculations were performed to obtain information about their chemical and physical properties. Our crystallographic data show that at room temperature, CLPMP has a monoclinic structure with P2₁/c space group, and four molecules per unit cell, with the following cell lengths: a = 15.5924 (4) Å, b = 14.5537 (4) Å, c = 5.90980 (10) Å, and β = 90.046(2)°. A comparison between the experimental and theoretical Raman spectra allowed us to assign all normal modes of this crystal. Through the experimental and theoretical UV absorption spectra of chalcone CLPMP, it was possible to identify the electronic transitions of its first six singlet states. From the Hirshfeld surfaces analysis it was verified that short intermolecular contacts are responsible for stabilizing the packing of the CLPMP crystal. Our NLO study and thermal analysis showed that the chalcone CLPMP can be a good material for optical applications.

查尔酮是化学中的特殊结构，因为它们为构建新分子提供了多种可能性，这些新分子可以从天然来源或通过合成获得。在固态下，查耳酮可以结晶成各种空间群，其分子排列与其化学和物理性质直接相关。本工作的目的是研究新型查耳酮晶体 (2 E )-1-(4-氯苯基)-3-(4-甲氧基苯基)丙烷的结构、振动、电子和非线性光学 (NLO) 特性-2-en-1-一 (C ₁₆ H ₁₃ ClO ₃，以下简称 CLPMP）。该查耳酮的合成和表征采用单晶 X 射线衍射 (XRD)、傅里叶变换拉曼 (FT-Raman)、衰减全反射傅里叶变换红外 (ATR-FTIR) 和紫外-可见 (UV-Vis) 光谱。还通过热重分析（TGA）和差示热重分析（DTG）评估了CLPMP的热稳定性。进行理论量子化学计算以获得有关其化学和物理性质的信息。我们的晶体学数据表明，在室温下，CLPMP 具有P2 ₁ /c的单斜结构空间群，每个晶胞有四个分子，晶胞长度如下：a = 15.5924 (4) Å、b = 14.5537 (4) Å、c = 5.90980 (10) Å 和 β = 90.046(2)°。实验和理论拉曼光谱之间的比较使我们能够分配该晶体的所有正常模式。通过查尔酮 CLPMP 的实验和理论紫外吸收光谱，可以识别其前六个单线态的电子跃迁。从 Hirshfeld 表面分析证实，短的分子间接触有助于稳定 CLPMP 晶体的堆积。我们的 NLO 研究和热分析表明查耳酮 CLPMP 可以成为光学应用的良好材料。