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• W2013851331 abstract "In a previous work, we proposed an alternative mechanism for the initial reaction of the NO3 radical with ethene that involves the cycloaddition of NO3 to the double bond. We suggested that this mechanism could occur parallel to the expected addition to one of the carbon atoms of the double bond. We have now extended our calculations to the addition of NO3 to a series of alkenes, using the CCSD(T)/6-311G**//MP2/6-31G** method. In the open channel, transition states for both Markownikoff- and anti-Markownikoff-type additions were calculated. In all cases, the latter are found to lie at higher energies than the former. Energy barriers for the cyclic channel are always smaller than those for the open channel. An excellent correlation is obtained for the set of calculated transition state energies when plotted against the experimental activation energies. Isoprene does not follow the general trend, suggesting that reaction with dienes may follow a different mechanism. It is shown that, in the presence of oxygen, cycloaddition leads to nitrosocarbonyl compounds, while open addition should yield nitrocarbonyls. Thus, the identification of the precise nature of these products could be used to elucidate the initial reaction mechanism." @default.
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• W2013851331 date "2004-09-01" @default.
• W2013851331 modified "2023-10-18" @default.
• W2013851331 title "A theoretical investigation of the mechanism of the NO3 addition to alkenes" @default.
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• W2013851331 doi "https://doi.org/10.1016/j.theochem.2004.07.012" @default.
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