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Zhulanova, V. P.; Bannov, S. I.; Пугачев, В. М.; Ryabykh, S. M.

doi:10.1023/a:1026748318955

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“…In contrast, for covalent fulminates a decrease in these frequencies was explained by a cluster formation (M n' C n N o O p ). [7,15] The gaseous products carbon monoxide, carbon dioxide, nitrogen, and metallic vapour were observed for both types of fulminates. In addition, cyanate was found for the ionic fulminates.…”

Section: Introductionmentioning

confidence: 98%

Car–Parrinello Molecular Dynamics Study of the Thermal Decomposition of Sodium Fulminate

Damianos

Frank

2010

Chemistry A European J

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Depending on the metal cation, metal fulminates exhibit a characteristic sensitivity with respect to heat and mechanical stress. In the present paper we study the high-temperature reactions of bulk sodium fulminate using Car-Parrinello molecular dynamics simulations. We find that the initiating reaction is the formation of the fulminate dimer, while in earlier studies an electron transfer was assumed to be the first reaction step. The initial carbon--carbon bond formation is followed by fast consecutive reactions leading to polymerisation. The resulting species remain charged on the timescale of the simulations.

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Section: Introductionmentioning

confidence: 98%