Computational Study on the Structure of N-(2-Amino-benzoyl)-N'-phenyl hydrazine

The hydrazide compound N-(2-Amino-benzoyl)-N’-phenyl hydrazine has been synthesized and characterized by ¹H-NMR, ¹³C-NMR, IR and X-Ray determination. The molecular geometry and vibrational frequency values in the ground state have been calculated using the density functional methods HF and (B3LYP) with the 6-31G(d) and 6-31G+(d,p) basis sets. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values.