6533b833fe1ef96bd129b602
RESEARCH PRODUCT
Theoretical study on the mechanism of the domino reactions of tertiary α-cyano-enamines and dimethyl acetylenedicarboxylate
M. José AurellLuis R. Domingosubject
Dimethyl acetylenedicarboxylatechemistry.chemical_compoundPericyclic reactionchemistryCascade reactionComputational chemistryOrganic ChemistryDrug DiscoveryAb initioAcrylonitrileBiochemistryDominodescription
Abstract The mechanisms of the domino reaction between dimethyl acetylenedicarboxylate, 1 , and 2-( N , N -dimethylamino)acrylonitrile, 2 , and these in presence of acrylonitrile have been theoretically studied using ab initio methods. These domino reactions comprise several pericyclic-type reactions. The geometrical and electronic analysis of the HF/6-31G ∗ transition structures and intermediates allows characterizing the processes that take place along these domino reactions. B3LYP/6-31G ∗ energetic results are in agreement with the experimental outcomes.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-01-01 | Tetrahedron |