FTIR studies and UB3LYP/6-31G* calculations showed that triplet nitreno-1,3,5-triazines with zero-field splitting D-parameters of |D/hc| > 1.40 cm–1 and spin populations on the nitrene centres of ρN > 1.77 are photochemically very stable and do not rearrange into ring-expanded products on photolysis in cryogenic matrices.
Effect of spin density on the photochemical stability of aromatic nitrenes
S. V. Chapyshev, Mendeleev Commun., 2003, 13, 53 DOI: 10.1070/MC2003v013n02ABEH001722
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