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

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
[1] S. N. Pandeya, et al., Acta Pharm. (2005) 55 ,27–46
[2] Mitsikostas, D.D., Sanchez del Rio, et al Br J Pharmacol 1999, 127, 623.
[3] S.N. Pandeya, A. S. Raja, et al., J. Pharm. Pharmaceut. Sci. (2002), 5(3), 266.
[4] S. Smitha, S. N. Pandeya, et al., Sci. Pharm. (2008), 76, 621.
[5] S. N. Pandeya, R. Kumar, et al., Asia J. Res. Chem., (2010), 3(3): 646.
[6] S. N. Pandeya, et al., IJPI’s Journal of Drug Chemistry (2012) Vol 2:8,1-7
[7] A.Broo, Per Lincoln, Ab- initio and Semi empirical Calculations of Geometry and Electronic Spectra of Ru complexes and Modeling DNA Binding, Inorg. Chem.,1997,36 , 2544- 2553.
[8] RK.Gilpin , Predicting ID NMR Spectra – HyperNMR, Analytical Chemistry.,1995, 67, Iss 17, A 541.
[9] O.vanciuc, Hyperchem Release 4.5 for Windows, Journal of Chemical Information and Computer Sciences.,1996., 36 , Iss 3 , 612-614.
[10] WR.Winchester and MP-Doyle , Hyperchem , Journal of the American Chemical Society.,1992, 114 , Iss 23 , 9243.
[11] W.Witanowski et al ,Solvent effects on the nitrogen NMR shieldings in oxadiazole systems, J .Magnetic Resonance .,1996, 120,Iss 2, 148-154
[12] (a)HyperChem Software, Hypercube Inc Florida Science and Technology Park,1115 NW,4th Street,Gainesvilla,Florida,326001,USA.,2006,12 (b)HyperChem® Computational Chemistry, Part 1 &Part 2 Hypercube, Inc. Publication ,HC50-00-03-00,1996,21-67
[13] A.Padmaja,K.Laxmi and Ch.Sarala Devi, J.Indian Chem. Soc., 2011,88, 183-187
[14] A.Padmaja, Aliya Begum,P.Raghavaiah and Ch.Sarala Devi,Indian Journal of Chemistry., 2011,50B, 326-329
[15] K.Laxmi,G.Bhargavi,B.Sireesha and Ch.Sarala Devi, Bull.Chem.Soc.Ethiop.,2006,20(1),161-166
[16] G.Srinivas Reddy,B.Sireesha,K.Laxmi and Ch.Sarala Devi, Bulletin of Pure and Applied Sciences.,2005,24C,(No.1-2), 57-61
[17] K.Laxmi, and Ch.Sarala Devi, J.Electrochem Soc.,India.,2000 ,49-2, 85-88
[18] C,Hansch, A.Leo and DH Hoekman, Exploring QSAR , Fundamentals and applications in Chemistry and Biology , American Chemical Society Washington ,DC, USA:1995
[19] A.K.Srivastava, M.Jaiswal, Archana and A. Srivastava, Oxid. Commun.,2009,32,55
[20] T.Kar, S.Scheiner and A.B.Shannigrahi ,J.Phys Chem., 1998, A102, 5967-5973
[21] A.Shafiee ,M.Matsallah and M.Yahaya , Sains Malaysiana ,2011, 40(2), 173-176
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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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    JF  - International Journal of Computational and Theoretical Chemistry
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    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
  • Department of Chemistry, Chaitanya Bharathi Institute of Technology(CBIT),Gandipet, Hyderabad -500 075

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