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Title: A theoretical investigation of the NO3 addition of the mechanism to alkenes
Journal: J. Mol. Struct. (Theochem)
Volume: 684
Page(s): 51 - 59
Year: 2004
Reference type: Journal article
Squib: 2004CAR/ALV51-59
Reaction:
(E)-2-C4H8 + NO3 → Products
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
No rate expressions reported. In this work, activation energies for reaction of NO3 radical with a series of alkenes are computed. Geometries/Frequencies at MP2/6-311G(d,p). Energies at CCSD(T)/6-311G(d,p). Barriers calculated for open and cyclic transition states and compared with experimentally-derived values. Barriers for cyclic transition states appear to be closer to experimental values - on the order of about 3-5 kcal/mol higher than experimental values. For example, for C2H4 the expt value is about 5.7 kcal/mol, while CCSD(T)/6-311G(d,p) calculations suggest 9.5 and 12.7 kcal/mol for the cyclic and open transition states.
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