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

ABSTRACT: In this research work, we examined the decomposition mechanisms of N-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. Dispersion corrections (d3bj) with Becke-Johnson damping were applied when necessary to improve non-covalent interactions in the transition state. Pople basis sets with higher angular moments and def2-TZVP basis sets were also applied and were crucial for obtaining consistent thermodynamic parameters. The proposed mechanism involves a six-membered transition state with the extraction of an α hydrogen. Several conformers of N-diacetamides were used to account for th

SUBMITTER: Gabidia Torres OL 

PROVIDER: S-EPMC11356786 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature