0000000000867573

AUTHOR

J. Joglar

showing 2 related works from this author

Diels-Alder Reactions of 2-Azabutadienes with Aldehydes: Ab Initio and Density Functional Theoretical Study of the Reaction Mechanism, Regioselectivi…

1997

The Diels−Alder reaction of 2-azabutadiene with aldehydes has been studied using high level ab initio molecular orbital and density functional methods. Multiconfigurational calculations were carried out on the concerted and stepwise mechanisms. At the CASPT2F/6-31G*//CASSCF/6-31G* level of theory, the [π4s + π2s]-cycloaddition of 2-azabutadiene with formaldehyde is predicted to be a concerted reaction, in good agreement with the experimental evidence. The regio- and stereoselectivity of the reaction was studied at the HF/6-31G*, MP2/6-31G*, and Becke3LYP/6-31G* levels of theory. The density functional calculations appears to give a good description of the basic features of the reaction. The…

Reaction mechanismAcid catalysisChemistryConcerted reactionComputational chemistryOrganic ChemistryAb initioRegioselectivityStereoselectivityLewis acids and basesLewis acid catalysis
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Synthesis and NMR configurational study of imidazo[2,1-b]thiazoles from 1H-1,4-diazepine-7(6H)-thiones

1993

Abstract A thermal intramolecular cyclization of 1-vinyl2,3-dihydro-3 H -imidazole-2-thiones to imidazo[2,1-b]thiazoles is reported. A heteronuclear correlation study of these systems was made in order to establish the configuration of the products.

chemistry.chemical_compoundDiazepineBicyclic moleculeHeteronuclear moleculechemistryIntramolecular reactionStereochemistryOrganic ChemistryDrug DiscoveryIntramolecular cyclizationNuclear magnetic resonance spectroscopyBiochemistryTetrahedron
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