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

Ibrahim Sen, Akın Azizoglu
2013 Proceedings of The 17th International Electronic Conference on Synthetic Organic Chemistry   unpublished
The hydrazide compound N-(2-Amino-benzoyl)-N'-phenyl hydrazine has been synthesized and characterized by 1 H-NMR, 13 C-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
more » ... shift values show good agreement with experimental values.
doi:10.3390/ecsoc-17-e003 fatcat:bi37tl5yivel7nnc2vn42ukpfa