Theoretical studies of the transition-state structures and free energy barriers for base-catalyzed hydrolysis of amides.

@article{Xiong2006TheoreticalSO,
  title={Theoretical studies of the transition-state structures and free energy barriers for base-catalyzed hydrolysis of amides.},
  author={Ying Xiong and Chang-Guo Zhan},
  journal={The journal of physical chemistry. A},
  year={2006},
  volume={110 46},
  pages={12644-52}
}
The transition-state structures and free energy barriers for the rate-determining step (i.e. the formation of a tetrahedral intermediate) of base-catalyzed hydrolysis of a series of amides in aqueous solution have been studied by performing first-principle electronic structure calculations using a hybrid supermolecule-polarizable continuum approach. The calculated results and a revisit of recently reported experimental proton inventory data reveal that the favorable transition-state structure… CONTINUE READING