The alcohol-catalyzed Diels - Alder reactions of acrolein and benzaldehyde with Rawal's diene were evaluated with density functional theory (B3LYP/6-31G(d)). Several potential modes of catalysis with two methanol molecules were used to model catalysis by TADDOLs. In agreement with crystallographic data, cooperative catalysis with TADDOLs is predicted to be favorable.
|Original language||English (US)|
|Number of pages||3|
|State||Published - Feb 1 2007|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry