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

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International Journal of Computer Applications
Foundation of Computer Science (FCS), NY, USA
Year of Publication: 2016
Authors:
Durairaj Vijayasarathi, Panneerselvam Vinoth, Asok Kumar Jana, Punnaivanam Sankar
10.5120/ijca2016911477

Durairaj Vijayasarathi, Panneerselvam Vinoth, Asok Kumar Jana and 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):22-28, September 2016. BibTeX

@article{10.5120/ijca2016911477,
	author = {Durairaj Vijayasarathi and Panneerselvam Vinoth and Asok Kumar Jana and 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},
	issue_date = {September 2016},
	volume = {150},
	number = {3},
	month = {Sep},
	year = {2016},
	issn = {0975-8887},
	pages = {22-28},
	numpages = {7},
	url = {http://www.ijcaonline.org/archives/volume150/number3/26075-2016911477},
	doi = {10.5120/ijca2016911477},
	publisher = {Foundation of Computer Science (FCS), NY, USA},
	address = {New York, 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

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Keywords

Oxidation Number, XML, Chemical Bonding, Chemical Structure, Electronegativity.