Abstract The title compound (E)-4-Bromo-N'-(2,4-dihydroxy-benzylidene) benzohydrazide (4BDBH) a novel hydrazone Schiff base compound was synthesized effectively by condensation of 4-bromobenzoic hydrazide and 2,4-dihydroxy benzaldehyde. Structural investigation by single crystal XRD reveals that 4BDBH crystallizes in monoclinic system with space group P21/c. The crystal structure of 4BDBH is stabilized by an intramolecular O H⋯N and intermolecular C H⋯O, N H⋯O, C H⋯Br, C H⋯π and π⋯π interactions. Vibrational spectroscopic studies were performed by utilizing FT–IR and FT–Raman spectral analysis along with DFT/B3LYP/6-311G(d,p) method using GAUSSIAN 09 software. This structure has also been confirmed by FT–IR and FT–Raman spectroscopy. Furthermore, the first order hyperpolarizability, MEP, HOMO– LUMO and Global chemical reactivity descriptors of 4BDBH were studied extensively. The results of the optimized molecular structure are presented and compared with that of the experimental X-ray diffraction values.

中文翻译：

---

(E) -4-溴-N'-(2,4-二羟基-亚苄基)苯甲酰肼的合成、X射线晶体结构、振动光谱、DFT计算、电子性质和Hirshfeld分析

摘要 标题化合物 (E)-4-Bromo-N'-(2,4-dihydroxy-benzylidene) benzohydrazide (4BDBH) 是一种新型腙席夫碱化合物，通过 4-溴苯甲酰肼与 2,4-二羟基苯甲酰肼缩合而有效合成。苯甲醛。单晶XRD结构研究表明4BDBH在空间群为P21/c的单斜晶系中结晶。4BDBH 的晶体结构通过分子内 OH⋯N 和分子间 CH⋯O、NH⋯O、CH⋯Br、CH⋯π 和 π⋯π 相互作用稳定。使用 GAUSSIAN 09 软件，利用 FT-IR 和 FT-拉曼光谱分析以及 DFT/B3LYP/6-311G(d,p) 方法进行振动光谱研究。FT-IR 和 FT-Raman 光谱也证实了这种结构。此外，一阶超极化，MEP，对 4BDBH 的 HOMO-LUMO 和全局化学反应性描述符进行了广泛的研究。给出了优化的分子结构的结果，并与实验 X 射线衍射值的结果进行了比较。