| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394427 | Computational and Theoretical Chemistry | 2012 | 7 Pages |
Abstract
⺠We analyze the effect of the water on the energetics of the keto-enol equilibrium. ⺠The influence of the water in the local reactivity parameters on the reaction is studied. ⺠An explicit solvent model with two water molecules lowers the barrier in 47 kcal/mol. ⺠The electrostatic potential showed the direction of the charge transfer process.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Nelly González-Rivas, Andrés Cedillo,