A Study on Structural Aspects of Indoline-2, 3-Dione-3-Oxime: Experimental and Theoretical Approach
International Journal of Computational and Theoretical Chemistry
Volume 1, Issue 2, September 2013, Pages: 11-17
Received: Aug. 8, 2013; Published: Sep. 10, 2013
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Author
K. Laxmi, Department of Chemistry, Chaitanya Bharathi Institute of Technology(CBIT),Gandipet, Hyderabad -500 075
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Abstract
Indoline-2,3-dione-3-oxime(IDOX) was synthesized and characterized by IR, mass and 1H-NMR. The HyperChem 7.5 software was used for quantum mechanical calculations. 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.
Keywords
IDOX, Hyperchem 7.5 Software, QSAR
To cite this article
K. Laxmi, A Study on Structural Aspects of Indoline-2, 3-Dione-3-Oxime: Experimental and Theoretical Approach, International Journal of Computational and Theoretical Chemistry. Vol. 1, No. 2, 2013, pp. 11-17. doi: 10.11648/j.ijctc.20130102.12
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