Journal
ADVANCED SYNTHESIS & CATALYSIS
Volume 346, Issue 9-10, Pages 1175-1185Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adsc.200404107
Keywords
alkylation reactions; chiral imidazolidinones; enantioselection; hybrid density functional theory; organic catalysis
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The transition structures for MacMillan's alkylations of N-methylpyrrole by aldehydes catalyzed by chiral amine salts were explored with B3LYP/6-31G(d) density functional theory. These results provide an explanation of the enantioselectivities observed with these two catalysts.
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