(Z)-5,5'-偶氮四唑钾的光化学合成及表征OA

Stereoisomerism plays a unique role in tuning the structures and performances of energetic molecules.Photochemical reactions feature mild conditions and precise configurational regulation,thus bearing important theoretical and practical signifi-cance for realizing stereoisomeric transformation of energetic molecules.(E)-Potassium 5,5'-azotetrazolate(E-PZT)was em-ployed as the substrate in this work.Systematic condition screening was conducted to determine the optimal parameters for the photochemical synthesis of(Z)-potassium 5,5'-azotetrazolate(Z-PZT).The molecular structure of Z-PZT was fully character-ized.The half-life of Z-PZT was measured to be 49 min at room-temperature.Theoretical calculations are highly consistent with the experimental phenomena and results of the photoinduced isomerization reaction.The predicted excitation wavelengths and corresponding spectra obtained from theoretical calculations are highly consistent with the experimental phenomena and results of the photoinduced isomerization reaction.The successful preparation of the target product Z-PZT is further verified by these the-oretical results.The isomerization energy barrier was calculated,and a rational photochemical reaction mechanism was accord-ingly proposed to elucidate the metastable characteristic of Z-PZT and the intrinsic origin of its relatively short half-life.Reliable experimental and theoretical support is provided by this work for the investigation of photoinduced isomerization regulation in energetic molecules.