Synthesis, X-ray crystal structure, vibrational spectroscopy, DFT calculations, electronic properties and Hirshfeld analysis of (E)-4-Bromo-N′-(2,4-dihydroxy-benzylidene) benzohydrazide

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 P2(1)/c. The crystal structure of 4BDBH is stabilized by an intramolecular O-H center dot center dot center dot N and intermolecular C-H center dot center dot center dot O, N-H center dot center dot center dot O, C-H center dot center dot center dot Br, C-H center dot center dot center dot pi and pi center dot center dot center dot pi 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. (C) 2018 Elsevier B.V. All rights reserved.