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Home ©NIST, 2013 Accessibility information |
Title: Quantum chemical study on reaction of FC(O)O radical with NO2
Journal: Acta Chim. Sin.
Volume: 63
Page(s): 686 - 692
Year: 2005
Reference type: Journal article
Squib: 2005ZHA/MEN686-692
Reaction:
NO2 + FC(O)O· → CO2 + NO2F
Reaction order:
2
Temperature:
235 - 298
K
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
1) The potential energy surface and transition state structures of the title reaction were studied using B3LYP//6-311+G(3df,3pd), MP2//6-311+G(3df,3pd), G3, and G3MP2 level calculations. The calculations include zero point energy corrections.
2) Elementary rate coefficients, computed with transition state theory, are listed for each transition state residing between the reactants and products. Since each reaction involves several intermediates and transition states, these may not represent the experimentally observed rate coefficients.
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