Previous Article in event Previous Article in session
Next Article in event
Magnetite (Fe3O4) Nanoparticles: An Efficient and Reusable Catalyst for the Synthesis of Thioethers, Vinyl Thioethers, Thiol Esters, and Thia-Michael Adducts under Solvent-Free ConditionNext Article in session
Computational Study on the Structure of N-(2-Amino-benzoyl)-N'-phenyl Hydrazine
Published: 31 October 2013 by MDPI in The 17th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Abstract: 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.
Keywords: FT-IR; Hartree-Fock method; Hydrazide