Reatividade em reações de Diels-Alder: uma prática computacional Reactivity in Diels-Alder reactions: a computational experiment

<abstract language="eng">A computational quantum chemistry experiment is described of Diels-Alder reactions between 2-cycloenones and cyclopentadiene. The effects of FMO-Frontier Molecular Orbitals (HOMO-LUMO) and of the withdrawing nature of substituents at the C=C bond of cycloenon...

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Bibliographic Details

Published in:	Química Nova
Main Authors:	Valdemar Lacerda Júnior, Kleber Thiago de Oliveira, Rodrigo Costa e Silva, Mauricio Gomes Constantino, Gil Valdo José da Silva
Format:	Article
Language:	English
Published:	Sociedade Brasileira de Química 2007-06-01
Subjects:	Diels-Alder reactivity FMO theory NBO analysis
Online Access:	http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000300038