Reatividade em reações de Diels-Alder: uma prática computacional Reactivity in Diels-Alder reactions: a computational experiment
Autor: | Valdemar Lacerda Júnior, Kleber Thiago de Oliveira, Rodrigo Costa e Silva, Mauricio Gomes Constantino, Gil Valdo José da Silva |
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Jazyk: | English<br />Spanish; Castilian<br />Portuguese |
Rok vydání: | 2007 |
Předmět: | |
Zdroj: | Química Nova, Vol 30, Iss 3, Pp 727-730 (2007) |
Druh dokumentu: | article |
ISSN: | 0100-4042 1678-7064 |
DOI: | 10.1590/S0100-40422007000300038 |
Popis: | 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 cycloenones were evaluated. The calculations were made using HF/STO-3G and B3LYP/6-31+G(d,p) methods. The FMO based indexes are in agreement with the experimentally observed reactivity order. NBO - Natural Bond Orbitals - analysis was used to ascertain the effect of C=C substituents on the dienophile reactivity. |
Databáze: | Directory of Open Access Journals |
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