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Chem Pharm Bull (Tokyo) ; 68(12): 1201-1209, 2020.
Artigo em Inglês | MEDLINE | ID: mdl-33268652

RESUMO

Regioselectivity for intramolecular Diels-Alder (IMDA) reactions of 6-acetoxy-6-alkenylcyclohexa-2,4-dien-1-ones that were formed by oxidation of 2-alkenylphenols with lead tetraacetate in acetic acid were studied. Bridged regioselectivity was observed in the IMDA reactions of 6-acetoxy-6-alkenylcyclohexa-2,4-dien-1-ones having a dienophile part which could conjugate with an aromatic group. Bridged seven- and eight-membered rings and bicyclo[2.2.2]octane skeletons were constructed by the present IMDA reactions. Density functional theory (DFT) calculations suggested that conjugation of the dienophile with neighboring aromatic groups lowered the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gap and preceded bridged [4 + 2] adducts.


Assuntos
Compostos Bicíclicos com Pontes/síntese química , Octanos/síntese química , Compostos Bicíclicos com Pontes/química , Reação de Cicloadição , Teoria da Densidade Funcional , Estrutura Molecular , Octanos/química , Estereoisomerismo
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