Structural Aspects of Indoline-2,3-dione-3-oxime: An Approach towards Experimental and Theoretical Perspectives
DOI:
https://doi.org/10.9734/bpi/nicb/v6/2243CKeywords:
IDOX, Hyperchem 7.5 Software, QSAR, IR Spectral data, 1H NMR Spectral data, Quantum chemical studies, HOMO, LUMOAbstract
Indoline-2,3-dione-3-oxime(IDOX) was synthesized and characterized by IR, mass and 1H-NMR. The Hyper Chem 7.5 software was used for quantum mechanical calculations. Study was conducted to determine molecular components of Indoline-2,3-dione-3-oxime (IDOX) and to provide information about its Structural details.
The geometry optimization was carried out using Ab Initio method. The theoretical spectral data and QSAR parameters were generated with semi empirical single point AM1 method. The HOMO and LUMO frontier orbital energies were also computed for the optimized keto and enol forms of IDOX molecule. The experimental and theoretical spectral data are nearly comparable. The pH- metry studies indicated presence of one dissociable proton in IDOX. The manuscript describes the structural aspects of Indoline-2,3-dione-3-oxime
