Synthesis, Crystal Structure, and DFT Study of N′-(2,4-Dinitrophenyl)‎-2-Fluorobenzohydrazide

Abstract EN

A new hydrazide derivative N′-(2,4-dinitrophenyl)-2-fluorobenzohydrazide was synthesized and characterized by NMR and IR spectroscopy.

The molecular structure was also studied by X-ray diffraction, and the results of the optimized molecular structure are presented and compared with density functional methods with 631-G basis set.

The calculated results show that the optimized geometry can well reproduce the crystal structural parameters, for example, bond lengths and angles show good agreement with the experimental data.