Ontology highlight
ABSTRACT:
SUBMITTER: Gordillo R
PROVIDER: S-EPMC3164120 | biostudies-literature | 2006 Mar
REPOSITORIES: biostudies-literature
Journal of the American Chemical Society 20060301 11
B3LYP/6-31G(d) density functional theory has been used to study Diels-Alder reactions of cyclopentadiene with alpha,beta-unsaturated aldehydes and ketones organocatalyzed by MacMillan's chiral imidazolidinones. Preferred conformations of transition structures and reaction intermediates have been located. The dramatically different reactivities and enantioselectivities exhibited by two similar chiral imidazolidinones are rationalized. ...[more]