The decomposition pathways of the anionic parts of the 5,5'-bitetrazole-related energetic salts are studied theoretically using highly-symmetric 5,5'-bitetrazole-1,1'-diide (point group D2d) as a model compound. The relaxed scans for all the four symmetry unique bonds elongation have been performed at the wB97XD/6-311+G(d,p) level of theory. The results have revealed that the most preferable decomposition route is the C5—N1 bond elongation. Breaking of the bonds has been tracked using the QTAIM analysis at each point along the reaction coordinate. Another decomposition mechanism of 5,5'-bitetrazole-1,1'-diide can be triggered by its oxidation, which results in breaking of the N2—N3 bond.
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DFT Study of the Decomposition Pathways of 5,5'-bitetrazole-1,1'-diide as a Parent Anion in the Family of Highly Energetic Green Explosives
Published: 03 November 2017 by MDPI in The 21st International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Keywords: HEDM, nitrogen-rich explosive, energetic salt, DFT