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

K. Laxmi

doi:doi:10.11648/j.ijctc.20130102.12

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

K. Laxmi

Published in International Journal of Computational and Theoretical Chemistry (Volume 1, Issue 2)

Received: 8 August 2013 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.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 1, Issue 2)
DOI	10.11648/j.ijctc.20130102.12
Page(s)	11-17
Creative Commons	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), 2013. Published by Science Publishing Group

Keywords

IDOX, Hyperchem 7.5 Software, QSAR

References

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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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ACS 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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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://article.sciencepublishinggroup.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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TY  - JOUR
T1  - A Study on Structural Aspects of Indoline-2, 3-Dione-3-Oxime: Experimental and Theoretical Approach
AU  - K. Laxmi
Y1  - 2013/09/10
PY  - 2013
N1  - https://doi.org/10.11648/j.ijctc.20130102.12
DO  - 10.11648/j.ijctc.20130102.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 11
EP  - 17
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20130102.12
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.
VL  - 1
IS  - 2
ER  -

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Author Information

K. Laxmi

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

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APA Style

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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ACS 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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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://article.sciencepublishinggroup.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}
}

Copy | Download

TY  - JOUR
T1  - A Study on Structural Aspects of Indoline-2, 3-Dione-3-Oxime: Experimental and Theoretical Approach
AU  - K. Laxmi
Y1  - 2013/09/10
PY  - 2013
N1  - https://doi.org/10.11648/j.ijctc.20130102.12
DO  - 10.11648/j.ijctc.20130102.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 11
EP  - 17
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20130102.12
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.
VL  - 1
IS  - 2
ER  -

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