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Title: Ab initio studies of isomerization and dissociation reactions of peroxyacetyl nitrate (PAN)
Journal: Chem. Phys.
Volume: 312
Page(s): 241 - 259
Year: 2005
Reference type: Journal article
Squib: 2005WEI/TAN241-259
Reaction:
CH3C(O)OONO2 → CO2 + ·CH3 + NO3
Reaction order:
1
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
The complex potential energy surface for the unimolecular isomerization and decomposition of peroxyacetyl nitrate is probed theoretically at the G2MP2//B3LYP/6-311G(2d,2p) level of theory. The geometries and relative energies for various stationary points are determined. Based on the calculated G2MP2 potential energy surface, the possible unimolecular decomposition mechanism is proposed. CBS-Q and CBS-QB3 methods confirm the channels.
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