Synthesis, spectroscopic characterization, and DFT studies of N’-(4,6-Dioxo-1,3,5-Triazinan-2-Ylidene)-3-Nitrobenzohydrazide

A hydrazone-based Schiff base, N′-(4,6-dioxo-1,3,5-triazinan-2-ylidene)-3-nitrobenzohydrazide, was synthesized through a condensation reaction between cyanuric acid and 4-nitrobenzoyl hydrazide and characterized using infrared and nuclear magnetic resonance spectroscopy. Density functional theory calculations using the B3LYP method with standard split-valence basis sets were performed to optimize the molecular geometry and investigate vibrational, electronic, and thermodynamic properties. The calculated infrared bands and nuclear magnetic resonance chemical shifts agreed well with the experimental results, confirming the proposed molecular structure. The optimized geometry revealed characteristic bonding features of the hydrazone–triazine framework and indicated electron delocalization across the conjugated system. Frontier molecular orbital analysis showed a moderate energy separation between the highest occupied and lowest unoccupied orbitals, suggesting balanced chemical stability and reactivity. The combined experimental and theoretical study provides a consistent description of the structural and electronic properties of the synthesized compound.

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