In this work, the optical limiting response of a highly π-conjugated push–pull chalcone derivative (2E)-3-(2,3-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (abbreviated as 3DPNP) has been investigated. The structure–property relationship of 3DPNP was explored through spectroscopic investigation and quantum chemical computations. The existence of weak-non-covalent interactions and charge transfer species that responsible for the chemical stability of 3DPNP were studied by AIM and NBO analyses. The quantitative and qualitative analysis of vibrational and electronic contribution to non-linear optical (NLO) response of 3DPNP were discussed in detail. The normal vibrational modes associated with a change in the dipole moment, polarizability, first- and second-order hyperpolarizabilities of 3DPNP were identified using DFT calculations followed by potential energy distribution (PED) analysis using Gaussian 09 W software and Gar2ped program, respectively. The changes in the NLO parameters with respect to the varying frequencies and electric dipole fields were studied. The abrupt changes in the NLO properties were noticed when the frequency doubled, confirming the second harmonic generation (SHG) efficiency of 3DPNP. From the non-linear absorption and refraction studies through the z-scan experiment, the optical limiting threshold value of 3DPNP is determined to be 3.26 kJ/cm², which shows the suitability of the material for optical limiting applications in the continuous wave (CW) laser regime.

在这项工作中，高度π共轭推拉查尔酮衍生物(2 E )-3-(2,3-二甲氧基苯基)-1-(3-硝基苯基)prop-2-en-1-one的光学极限响应（缩写为3DPNP）已被研究。通过光谱研究和量子化学计算探索了 3DPNP 的结构-性质关系。通过 AIM 和 NBO 分析研究了影响 3DPNP 化学稳定性的弱非共价相互作用和电荷转移物质的存在。详细讨论了振动和电子对 3DPNP 非线性光学 (NLO) 响应的定量和定性分析。使用 DFT 计算确定与 3DPNP 的偶极矩、极化率、一阶和二阶超极化率变化相关的正常振动模式，然后分别使用 Gaussian 09 W 软件和 Gar2ped 程序进行势能分布 (PED) 分析。研究了 NLO 参数随频率和电偶极场变化的变化。当频率加倍时，我们注意到 NLO 特性的突然变化，证实了 3DPNP 的二次谐波产生 (SHG) 效率。通过z扫描实验的非线性吸收和折射研究，确定3DPNP的光限幅阈值为3.26 kJ/cm ²，这表明该材料适合连续波（CW）光限幅应用。 ）激光制度。