Synthesis, structure elucidation, hirshfeld surface, DFT studies of Hydrazide derivative: Experimental and theoretical approach

The compound ethyl (E)-2‑bromo-5-(2-(2-bromobenzylidene)hydrazinyl)pyridine (m7) has been synthesized and characterized by single crystal X-ray diffraction study. Detailed structural and noncovalent interactions in hydrazide derivative (m7) was investigated by single crystal X-ray diffraction study. The compound crystallizes in the triclinic crystal system in the space group P1̅. The unit cell parameters are: a = 7.6173(3) Å, b = 12.765(5) Å, c = 14.516(6) Å, α = 103.89(2)°, β = 97.747(2)°, γ = 104.545(2)°. Two molecules comprise the asymmetric unit. The structure investigation unveiled that NH…N intermolecular interaction is mainly involved in constructing ring motifs to stabilize the crystal packing. Hirshfeld surface analysis and fingerprint analysis were performed to quantify the interactions present in the molecule m7. The Frontier Molecular Orbitals (FMOs) and other global parameters are studied. The strength and nature of weak interactions present in the molecule were characterized by RDG based NCI analysis.