Abstract The theoretical parameters such as optimized geometrical parameters (bond lengths, bond angles, and dihedral angles), vibrational assignments, non-linear optical property, natural population analysis, and global chemical descriptors were calculated using the density functional theory with Becke, 3-parameter, Lee-Yang-Parr functional and Coulomb-attenuating method. Spectroscopic characterization of (E)-N′-((1H-Indol-3-yl)methylene)-4-bromobenzohydrazide was investigated by the Fourier transform infrared analysis with the potential energy distribution, proton nuclear magnetic resonance, and ultraviolet-visible techniques. The intermolecular interactions of the title molecule in the crystal structure were visualized by the three-dimensional Hirshfeld surface and associated two-dimensional fingerprint plots. In order to understand molecular stability, global reactive properties calculated at the time-dependent density functional theory have been investigated by visualization of frontier molecular orbitals. In addition, the first-order hyperpolarizability has been investigated to understand the non-linear optical activity of the molecule. Molecular docking studies supporting the antibacterial activity of the title molecule give a high-binding energy value of −5.20 kcal/mol due to the interaction of the carbonyl group with the target protein. GRAPHICAL ABSTRACT

中文翻译：

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抗菌 (E)-N'-((1H-Indol-3-yl)methylene)-4-bromobenzohydrazide 的量子化学计算、Hirshfeld 表面分析和分子对接研究

摘要 使用密度泛函理论与 Becke 一起计算了理论参数，例如优化的几何参数（键长、键角和二面角）、振动分配、非线性光学特性、自然种群分析和全局化学描述符，3-参数，Lee-Yang-Parr 泛函和库仑衰减方法。(E)-N'-((1H-Indol-3-yl)methylene)-4-bromobenzohydrazide 的光谱表征通过傅里叶变换红外分析与势能分布、质子核磁共振和紫外-可见技术研究. 晶体结构中标题分子的分子间相互作用通过三维 Hirshfeld 表面和相关的二维指纹图进行可视化。为了理解分子稳定性，通过前沿分子轨道的可视化研究了在时间依赖密度泛函理论中计算的全局反应特性。此外，还研究了一级超极化性以了解分子的非线性光学活性。由于羰基与靶蛋白的相互作用，支持标题分子抗菌活性的分子对接研究给出了 -5.20 kcal/mol 的高结合能值。图形概要 已经研究了一级超极化性以了解分子的非线性光学活性。由于羰基与靶蛋白的相互作用，支持标题分子抗菌活性的分子对接研究给出了 -5.20 kcal/mol 的高结合能值。图形概要 已经研究了一级超极化性以了解分子的非线性光学活性。由于羰基与靶蛋白的相互作用，支持标题分子抗菌活性的分子对接研究给出了 -5.20 kcal/mol 的高结合能值。图形概要