✦ LIBER ✦
Keto–enol tautomerism and dissociation of ionized acetaldehyde and vinyl alcohol. A G2 Molecular Orbital Study
✍ Scribed by W. Bertrand; G. Bouchoux
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 95 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0951-4198
No coin nor oath required. For personal study only.
✦ Synopsis
Part of the potential energy surface for ionized vinyl alcohol, [CH 2 =CHOH] Á , 1 Á , acetaldehyde, [CH 3 CHO] Á , 2 Á , and hydroxycarbene [CH 3 COH] Á , 3 Á , is calculated at the G2 level of theory. It is confirmed that the latter structure is a stable species (predicted 298K heat of formation = 835 kJ/mol) which serves as intermediate during dissociation of 1 Á and its isomerization to 2 Á .