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Author(s):   Cartas-Rosado, R.; Alvarez-Idaboy, J.R.; Galano-Jimenez, A.; Vivier-Bunge, A.
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:   CH2=C(CH3)CH=CH2 + 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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