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.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry