Insights into the Thermal and Photochemical Reaction Mechanisms of Azidoacetonitrile. Spectroscopic and MS‐CASPT2 Calculations

This work studies the photochemical and thermal decompositions of azidoacetonitrile (N 3 CH 2 CN) from both the experimental and theoretical points of view. The data of the photochemical experiments are taken from the literature, while the thermal decomposition have been carried out by us. In addition, we have performed ab initio calculations of the multiconfigurational type [complete active space self‐consistent field (CASSCF) and the...