Transition structures A-D were located on the MNDO surface for the reaction of the lithium enolate of acetaldehyde with acrolein. Their relative 3-21G//MNDO energies were computed. They allow a qualitative rationalization of the observed stereoselectivity trends in the title reaction.
Bernardi, A., Capelli, A., Comotti, A., Gennari, C., Scolastico, C. (1991). A computational study of the 1,4-addition of lithium enolates to conjugated carbonyl compounds. TETRAHEDRON LETTERS, 32(6), 823-826 [10.1016/S0040-4039(00)74897-0].
A computational study of the 1,4-addition of lithium enolates to conjugated carbonyl compounds
COMOTTI, ANGIOLINA;
1991
Abstract
Transition structures A-D were located on the MNDO surface for the reaction of the lithium enolate of acetaldehyde with acrolein. Their relative 3-21G//MNDO energies were computed. They allow a qualitative rationalization of the observed stereoselectivity trends in the title reaction.
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