Research Article

Automatic Determination of Oxidation Number on in-silico basis using Electronegativity through a Semantic Markup system in XML

by  Durairaj Vijayasarathi, Panneerselvam Vinoth, Asok Kumar Jana, Punnaivanam Sankar
journal cover
International Journal of Computer Applications
Foundation of Computer Science (FCS), NY, USA
Volume 150 - Issue 3
Published: Sep 2016
Authors: Durairaj Vijayasarathi, Panneerselvam Vinoth, Asok Kumar Jana, Punnaivanam Sankar
10.5120/ijca2016911477
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Durairaj Vijayasarathi, Panneerselvam Vinoth, Asok Kumar Jana, Punnaivanam Sankar . Automatic Determination of Oxidation Number on in-silico basis using Electronegativity through a Semantic Markup system in XML. International Journal of Computer Applications. 150, 3 (Sep 2016), 22-28. DOI=10.5120/ijca2016911477 

                        @article{ 10.5120/ijca2016911477,
                        author  = { Durairaj Vijayasarathi,Panneerselvam Vinoth,Asok Kumar Jana,Punnaivanam Sankar },
                        title   = { Automatic Determination of Oxidation Number on in-silico basis using Electronegativity through a Semantic Markup system in XML },
                        journal = { International Journal of Computer Applications },
                        year    = { 2016 },
                        volume  = { 150 },
                        number  = { 3 },
                        pages   = { 22-28 },
                        doi     = { 10.5120/ijca2016911477 },
                        publisher = { Foundation of Computer Science (FCS), NY, USA }
                        }
                        %0 Journal Article
                        %D 2016
                        %A Durairaj Vijayasarathi
                        %A Panneerselvam Vinoth
                        %A Asok Kumar Jana
                        %A Punnaivanam Sankar
                        %T Automatic Determination of Oxidation Number on in-silico basis using Electronegativity through a Semantic Markup system in XML%T 
                        %J International Journal of Computer Applications
                        %V 150
                        %N 3
                        %P 22-28
                        %R 10.5120/ijca2016911477
                        %I Foundation of Computer Science (FCS), NY, USA
Abstract

A methodology to determine the oxidation numbers of every atom in a chemical structure is arrived on in-silico basis. This method involves a structure markup system developed in XML, where the electron environment of every atom is encoded explicitly. The calculation of oxidation number is achieved automatically through a structure editor, ChemEd utilizing the electronegativity attributes of every atom in the structure markup.

References
  • IUPAC Gold Book, Oxidation State, http://goldbook.iupac.org/O04365.html.
  • Loock, H. P. 2011. Expanded Definition of the Oxidation State, Journal of Chemical Education. 88 (Mar. 2011), 282-283.
  • Parkin, G. 2006. Valence, Oxidation Number and Formal Charge: three related but fundamentally different concepts, Journal of Chemical Education. 83 (May. 2006), 791-799.
  • Wikipedia, Oxidation Number, http://en.wikipedia.org/wiki/Oxidation_state.
  • Bruice, P. Y. 2003. Organic Chemistry, 4th Edition, Prentice Hall, Santa Barbara.
  • Bentley, R., Franzen, J., and Chasteen, T. G. 2002. Oxidation Numbers in the Study of Metabolism, Journal of Biochemistry and Molecular Biology Education. 30 (May. 2002), 288-292.
  • Halkides, C. J. 2000. Assigning and using Oxidation Numbers in Biochemistry Lecture Courses, Journal of Chemical Education. 77 (Nov. 2000), 1428-1432.
  • Green, M. L. H. 1995. Invited Review: A New Approach to the Formal Classification of Covalent Compounds of the Elements, J. Organomet. Chem. 500 (Feb. 1995), 127-148.
  • Sankar, P., and Aghila, G. 2006. Design and Development of Chemical Ontologies for Reaction Representation, J. Chem. Inf. Model. 46 (Sept. 2006), 2355-2368.
  • Sankar, P., and Aghila, G. 2007. Ontology Aided Modeling of Organic Reaction Mechanisms with Flexible and Fragment Based XML Markup Procedures. J. Chem. Inf. Model. 47 (Aug. 2007), 1747-1762.
  • Sankar, P., Krief, A., and Aghila, G. 2010. Model Tool to Describe Chemical Structures in XML Format Utilizing Structural Fragments and Chemical Ontology, J. Chem. Inf. Model. 50 (Apr. 2010), 755-770.
  • Sankar, P., Krief, A., and Vijayasarathi, D. 2013. A Conceptual basis to Encode and Detect Organic Functional groups in XML, J. Mol. Graph. Model. 43 (Apr. 2013), 1-10.
  • W3C, Extensible Markup Language (XML). http://www.w3.org/XML.
  • Biomolecule, Viracept an Anti HIV Agent. http://www.genome.jp/dbget-bin/www_bget?D00899+D08259.
  • Wikipedia, Citric Acid Cycle. http://en.wikipedia.org/wiki/Citric_acid_cycle.
Index Terms
Computer Science
Information Sciences
No index terms available.
Keywords

Oxidation Number XML Chemical Bonding Chemical Structure Electronegativity.

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