ChemInform Abstract: THE THERMAL ISOMERIZATION OF METHYL ISOCYANIDE IN THE TEMPERATURE RANGE 120‐320°C

Unimolecular Reaction of Methyl Isocyanide to Acetonitrile: A High-Level Theoretical Study

“…This unimolecular reaction step is predicted to be exothermic by 103.3 kJ mol −1 at 0 K (103.8 kJ mol −1 at 298 K) and must overcome a barrier of 160.1 ± 1.0 kJ mol −1 . The latter is in line with three (independent) experimental results: 160.7, 8 159.8 ± 0.9, 13 and 160.9 ± 1.5 kJ mol −1 . 15 As can be seen in Table 1, the SCF calculation overestimates the activation energy by 23 kJ mol −1 due to neglect of electron correlation.…”