Simulation of the triplet nitroso oxide reaction with 1,2-didehydroazepine dimer
At the B3LYP/6-31G(d) level of theory it was shown that triplet nitroso oxides RNOO react easily with 1,2-didehydroazepine dimer, which was chosen as a model of a tar formed under aromatic azide photodecomposition. This reaction was found to be activationless and finally leads to corresponding nitroso compounds RNO and ketoor epoxy-functionalized 1,2-didehydroazepine.