In this work, a new hydrazone (E)-N'-(4-isopropylbenzylidene)-4-methoxybenzohydrazide (IBMB) was synthesized via condensation of 1:1 molar ratio of 4-isopropylbenzaldehyde and 4-methoxybenzohydrazide in ethanol. The molecular structure, composition and thermal property of IBMB were analyzed using FT-IR, NMR (¹H and ¹³C), GC–MS, powder XRD, elemental analysis and TG/DTA techniques. The structure was elucidated by single crystal XRD analysis and the crystals belong to orthorhombic system with noncentrosymmetric space group P2₁2₁2₁, resulting in highly translucent and nonlinear optical properties. The direct and indirect bandgap energies were evaluated by utilizing Kubelka–Munk algorithm. The efficiency of IBMB in terms of nonlinear optical (NLO) activity was verified and the hydrazone displayed higher NLO activity compared to that of reference materials, as determined by second harmonic generation and molecular hyperpolarizability measurements. Computational studies using density functional theory (DFT) at B3LYP/6–31G(d,p) level of theory were performed for elucidation of the structural parameters, Mulliken population analysis, frontier molecular orbital analysis, UV–Vis absorption spectra and NLO properties of IBMB. Consequently, a good concurrence between the experimental and the DFT results was achieved. Global reactivity parameters were determined using the frontier molecular orbital energies and revealed that IBMB was reasonably stable and more reactive. Mulliken population, Hirshfeld surfaces and fingerprint plot analyses confirmed the presence of inter and intramolecular interactions, contributing superior nonlinearity of crystals.

在这项工作中，通过 1:1 摩尔比的 4-异丙基苯甲醛和 4-甲氧基苯甲酰肼在乙醇中缩合合成了一种新的腙 ( E ) -N '-(4-异丙基苯亚甲基)-4-甲氧基苯甲酰肼 (IBMB)。IBMB 的分子结构、组成和热性能使用 FT-IR、NMR（¹ H 和¹³ C）、GC-MS、粉末 XRD、元素分析和 TG/DTA 技术进行分析。通过单晶XRD分析阐明了其结构，晶体属于正交晶系，具有非中心对称空间群P2 ₁ 2 ₁ 2 ₁，导致高度半透明和非线性光学特性。使用 Kubelka-Munk 算法评估直接和间接带隙能量。IBMB 在非线性光学 (NLO) 活性方面​​的效率得到验证，与参考材料相比，腙显示出更高的 NLO 活性，这通过二次谐波产生和分子超极化测量来确定。在 B3LYP/6-31G(d,p) 理论水平上使用密度泛函理论 (DFT) 进行计算研究，以阐明结构参数、Mulliken 布居分析、前沿分子轨道分析、UV-Vis 吸收光谱和 NLO 特性IBM B. 因此，实现了实验和 DFT 结果之间的良好一致性。全局反应性参数是使用前沿分子轨道能量确定的，结果表明 IBMB 相当稳定且反应性更强。Mulliken 群体、Hirshfeld 表面和指纹图分析证实了分子间和分子内相互作用的存在，有助于晶体的卓越非线性。