In this work, the NO 3 addition to alkenes has been studied using ab initio quantum chemistry methods. In addition to the commonly accepted NO 3 radical addition to one of the CdC carbon atoms in alkenes, a symmetric transition state corresponding to the cycloaddition of the nitrate radical to the double bond has been identified, leading to the formation of a particularly stable NO 3 -alkene cyclic radical. Consideration of the cyclic adduct is necessary to explain the formation of carbonyl products derived from the cleavage of the CdC bond in the absence of oxygen. Yet, the possibility of its formation from the nitroalkyl open adduct radical R 1 R 2 C(ONO 2 )CR 3 R 4 ‚ is hampered by the presence of a high energy barrier leading from the open to the cyclic adduct. The proposed cycloaddition channel is analogous to the Criegee mechanism for the cycloaddition of ozone to double bonds.

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Photooxidation of chlorophenols was studied and the results were analyzed. It has been found that 4-chlorophenol is oxidized faster than other chlorinated phenols, indicating that higher chlorinated phenols are hard to decompose and the order of the decomposition was as follows: 4-CP > 2,4-DCP > 2,4,6-TCP > PCP.

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