International Journal of Computational and Theoretical Chemistry

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A Study on Structural Aspects of Indoline-2, 3-Dione-3-Oxime: Experimental and Theoretical Approach

Received: 08 August 2013    Accepted:     Published: 10 September 2013
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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.

DOI 10.11648/j.ijctc.20130102.12
Published in International Journal of Computational and Theoretical Chemistry (Volume 1, Issue 2, September 2013)
Page(s) 11-17
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This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

IDOX, Hyperchem 7.5 Software, QSAR

References
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Author Information
  • Department of Chemistry, Chaitanya Bharathi Institute of Technology(CBIT),Gandipet, Hyderabad -500 075

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    K. Laxmi. (2013). A Study on Structural Aspects of Indoline-2, 3-Dione-3-Oxime: Experimental and Theoretical Approach. International Journal of Computational and Theoretical Chemistry, 1(2), 11-17. https://doi.org/10.11648/j.ijctc.20130102.12

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    K. Laxmi. A Study on Structural Aspects of Indoline-2, 3-Dione-3-Oxime: Experimental and Theoretical Approach. Int. J. Comput. Theor. Chem. 2013, 1(2), 11-17. doi: 10.11648/j.ijctc.20130102.12

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    AMA Style

    K. Laxmi. A Study on Structural Aspects of Indoline-2, 3-Dione-3-Oxime: Experimental and Theoretical Approach. Int J Comput Theor Chem. 2013;1(2):11-17. doi: 10.11648/j.ijctc.20130102.12

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  • @article{10.11648/j.ijctc.20130102.12,
      author = {K. Laxmi},
      title = {A Study on Structural Aspects of Indoline-2, 3-Dione-3-Oxime: Experimental and Theoretical Approach},
      journal = {International Journal of Computational and Theoretical Chemistry},
      volume = {1},
      number = {2},
      pages = {11-17},
      doi = {10.11648/j.ijctc.20130102.12},
      url = {https://doi.org/10.11648/j.ijctc.20130102.12},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.ijctc.20130102.12},
      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.},
     year = {2013}
    }
    

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    AB  - 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.
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