Open AccessEXPERIMENTAL CUM THEORETICAL EVALUATION OF MOLECULAR STRUCTURE, VIBRATIONAL SPECTRA, NBO, UV, NMR, OF A BIOACTIVE COMPOUND – PHENOXYACETOHYDRAZIDE
Author(s) -
M. Sangeetha,
R. Mathammal
Publication year - 2015
Publication title -
international journal of research - granthaalayah
Language(s) - English
Resource type - Journals
eISSN - 2394-3629
pISSN - 2350-0530
DOI - 10.29121/granthaalayah.v3.i7.2015.2991
Subject(s) - natural bond orbital , density functional theory , chemistry , homo/lumo , computational chemistry , basis set , chemical shift , molecule , molecular orbital , carbon 13 nmr , atomic orbital , molecular physics , stereochemistry , physics , organic chemistry , quantum mechanics , electron
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) approach.