Computational Study of the Kinetics and Mechanisms of Gas-Phase Decomposition of -Diacetamides Using Density Functional Theory.

In this research work, we examined the decomposition mechanisms of -substituted diacetamides. We focused on the substituent effect on the nitrogen lone-pair electron delocalization, with electron-withdrawing and electron donor groups. DFT functionals used the following: B1LYP, B3PW91, CAMB3LYP, LC-BLYP, and X3LYP.