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

Gökçınar, Elif; Klapötkea, Thomas M.; Bellamy, A. J.

dc.contributor.author	Gökçınar, Elif
dc.contributor.author	Klapötkea, Thomas M.
dc.contributor.author	Bellamy, A. J.
dc.date.accessioned	2011-01-14T15:11:42Z
dc.date.available	2011-01-14T15:11:42Z
dc.date.issued	2010-08-15
dc.identifier.citation	Elif 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 18-23	en_UK
dc.identifier.issn	0166-1280
dc.identifier.uri	http://dx.doi.org/10.1016/j.theochem.2010.04.015
dc.identifier.uri	http://dspace.lib.cranfield.ac.uk/handle/1826/4731
dc.description.abstract	The 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.language.iso	en	en_UK
dc.publisher	Elsevier	en_UK
dc.subject	Explosives; N-oxides	en_UK
dc.subject	CBS-4M; RDX replacements	en_UK
dc.subject	Electrostatic potentials	en_UK
dc.title	Computational study on 2,6-diamino-3,5-dinitropyrazine and its 1-oxide and 1,4-dioxide derivatives	en_UK
dc.type	Article	en_UK