Abstract
The gas-phase thermolysis mechanism of diacetamide (CH 3C(O)NHC(O)CH 3) was investigated using ab initio method at HF/6-31G (d,p) level, Möler–Plesset method at MP2/6-31G (d,p) level and hybrid density functional theory (DFT) at B3LYP/6-31G (d,p) level. It was found that Hartree–Fock method is not suitable to predict the mechanism for this reaction. A semiconcerted mechanism with a six-membered cyclic transition state was found at MP2/6-31G (d,p) and B3LYP/6-31G (d,p) levels of theory. The refined barrier at B3LYP/6-311+G [df, p) level of theory is about 179.50 kJ mol −1with the Zero-Point-Vibrational-Energy (ZPVE) correction. Microcanonical transition state theory was used to calculate rate constants for the reaction. The calculated rate constants are in good agreement with experimental values.
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