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• W2016056369 abstract "A series of [N3X]+ (X = O, S, Se, Te) compounds have been examined with ab initio and density functional theory (DFT) methods. To our knowledge, these compounds, except for [N3O]+, are first reported here. The capped triangle structures are global minima for all singlet [N3X]+ systems. Several decomposition and isomerization pathways for the [N3X]+ species have been investigated. The capped triangle [N3X]+ structures are kinetically unstable, and they will easily dissociate into ground-state NX+ and N2 molecules. The pyramidal [N3X]+ species are likely to be stable because of their moderate dissociation or isomerization barriers (25.4−45.0 kcal/mol), and they may be regarded as suitable candidates for high energy-density materials (HEDMs) if they can be synthesized. The rhombus [N3S]+ is also likely to be stable, but the rhombus [N3Te]+ is not likely to be stable, and if it is formed in any process, it will transform into the pyramidal structure." @default.
• W2016056369 created "2016-06-24" @default.
• W2016056369 creator A5024816262 @default.
• W2016056369 creator A5064372687 @default.
• W2016056369 date "2003-06-20" @default.
• W2016056369 modified "2023-10-01" @default.
• W2016056369 title "Theoretical Study of [N₃X]⁺ (X = O, S, Se, Te) Systems" @default.
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• W2016056369 doi "https://doi.org/10.1021/jp034083s" @default.
• W2016056369 hasPublicationYear "2003" @default.
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