Computational study on 2,6-diamino-3,5-dinitropyrazine and its 1-oxide and 1,4-dioxide derivatives

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dc.contributor.authorGökçınar, Elif
dc.contributor.authorKlapötkea, Thomas M.
dc.contributor.authorBellamy, A. J.
dc.date.accessioned2011-01-14T15:11:42Z
dc.date.available2011-01-14T15:11:42Z
dc.date.issued2010-08-15
dc.description.abstractThe enthalpies of formation for 2,6-diamino-3,5-dinitropyrazine (I), 2,6-diamino-3,5-dinitropyrazine 1-oxide (II) and 2,6-diamino-3,5-dinitropyrazine 1,4-dioxide (III) were calculated using the complete basis set (CBS-4M) method of Petersson and coworkers in order to obtain very accurate energies and compared with experimental values that were available for I and II. I was identified as the most stable compound, both thermodynamically (least endothermic) and with respect to its impact sensitivity. This is in good agreement with the experimental findings. The detonation parameters for all species were calculated using the EXPLO5 code. 2,6-Diamino-3,5-dinitropyrazine 1,4-dioxide (III) has been identified to be a promising nitrogen-rich explosive which exceeds the explosive power of II and its performance is comparable or slightly superior to that of RDX.en_UK
dc.identifier.citationElif Gökçınara, Thomas M. Klapötkea and Anthony J. Bellamy, Computational study on 2,6-diamino-3,5-dinitropyrazine and its 1-oxide and 1,4-dioxide derivatives, Journal of Molecular Structure: THEOCHEM, Volume 953, Issues 1-3, 15 August 2010, Pages 18-23en_UK
dc.identifier.issn0166-1280
dc.identifier.urihttp://dx.doi.org/10.1016/j.theochem.2010.04.015
dc.identifier.urihttp://dspace.lib.cranfield.ac.uk/handle/1826/4731
dc.language.isoenen_UK
dc.publisherElsevieren_UK
dc.subjectExplosives; N-oxidesen_UK
dc.subjectCBS-4M; RDX replacementsen_UK
dc.subjectElectrostatic potentialsen_UK
dc.titleComputational study on 2,6-diamino-3,5-dinitropyrazine and its 1-oxide and 1,4-dioxide derivativesen_UK
dc.typeArticleen_UK

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