Theoretical calculation and characterization on the D-π-A-π-D type of organic nonlinear optical crystals 1-(4-Bromophenyl)-3-(4-ethoxyphenyl)-prop-2-en-1-one (EBC) were studied. The EBC single crystals with a size of 8 × 2 × 2 mm³ were successfully grown using slow cooling method in the methanol solution. Quantum chemical calculations for the experimental structure of the EBC molecule were performed at B3LYP/6-31G basis set using the density functional theory. The powder XRD, FT-IR and ¹H NMR spectral of EBC molecule were investigated theoretically and experimentally, which can specify the used enantiopure starting materials, suggest the absence of impurity. The EBC crystals exhibit a large macroscopic nonlinearity, and it is revealed that the second harmonic generation efficiency (SHG) is 20 times that of KDP. Their thermal stability, UN-Vis-NIR spectrum, and the relationship between dielectric properties at different frequencies and temperature had also been investigated. In addition, the molecular electrostatic potential, frontier molecular orbitals, global reactivity descriptors, natural bond orbital, Hirshfeld surface and 2D-fingerprint were analyzed to get a better understanding of the molecular properties.

D-π-A-π-D 型有机非线性光学晶体 1-(4-Bromophenyl)-3-(4-ethoxyphenyl)-prop-2-en-1-one (EBC) 的理论计算和表征学习了。在甲醇溶液中使用缓慢冷却方法成功地生长了尺寸为 8 × 2 × 2 mm ³的 EBC 单晶。使用密度泛函理论在 B3LYP/6-31G 基组下对 EBC 分子的实验结构进行量子化学计算。粉末 XRD、FT-IR 和¹从理论上和实验上研究了EBC分子的H NMR光谱，可以指定所用的对映体纯起始材料，表明不存在杂质。EBC晶体表现出较大的宏观非线性，二次谐波产生效率（SHG）是KDP的20倍。还研究了它们的热稳定性、UN-Vis-NIR 光谱以及不同频率和温度下介电特性之间的关系。此外，还分析了分子静电势、前沿分子轨道、全局反应性描述符、自然键轨道、Hirshfeld 表面和二维指纹，以更好地了解分子特性。