A theoretical study on keto-enol tautomerization involving simple carbonyl derivatives
✍ Scribed by Lee, Doyoung; Kim, Chang Kon; Lee, Bon-Su; Lee, Ikchoon; Lee, Byung Choon
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 315 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
w 0 Ž . x The relative stabilities of the keto and enol forms ⌬ E enol-keto and the w / Ž . x energy barriers to enolization of the keto forms ⌬ E transition state-keto for Ž . Ž . CH COR R s CH , H, F, and CN and CH CHY Y s CH , NH, and S are 3 3 3 2 investigated theoretically by Hartree᎐Fock and Moller᎐Plesset second-order calculations with 6᎐31G UU basis sets. Specific and bulk solvent effects are considered by incorporating one water molecule and applying the self-consistent Ž .
0 reaction field SCRF method to the reaction system, respectively. The ⌬ E MP 2 values are all positive, in agreement with the lower stability of the enol form in the gas phase as well as in solution. In contrast to a relatively small effect of