Experimental Cum Theoretical Evaluation of Molecular Structure, Vibrational Spectra, Nbo, Uv, Nmr, of a Bioactive Compound – Phenoxyacetohydrazide

Hydrazide-Hydrazone compounds are key species for a range of bioactivities. The first complete density functional theoretical study of Phenoxyacetohydrazide (PAH) is reported. The normal mode frequencies, intensities and the corresponding vibrational assignments were calculated using the GAUSSIAN 09W set of quantum chemistry codes at the DFT/B3LYP levels of theory using the 6-311++G** basis set. Stability of the molecule arising from hyperconjugative interactions has been probed using NBO analysis. 1H and 13C NMR spectra have been analysed and the chemical shifts were calculated using the gauge independent atomic orbital (GIAO) method. The theoretical UV-Vis spectrum and the electronic properties, such as HOMO (Highest occupied molecular orbital) and LUMO (Lowest unoccupied molecular orbital) were performed by time dependent density functional theory (TD-DFT)