Title of article
A theoretical study of the influence of BF3 on the reaction path of the [4+2] cycloaddition of vinylketene with formaldimine
Author/Authors
Angeles Pe?a-Gallego، نويسنده , , Jes?s Rodr?guez-Otero، نويسنده , , Enrique M. Cabaleiro-Lago، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2007
Pages
5
From page
11617
To page
11621
Abstract
A comprehensive B3LYP/6-31+G∗ study of the influence of BF3 on the [4+2] cycloaddition of vinylketene with formaldimine was conducted. For this purpose, the complete pathway was determined and changes in different magnetic properties (magnetic susceptibility, χ, magnetic susceptibility anisotropy, χanis, and the nucleus-independent chemical shifts, NICS) were monitored along the reaction profile with a view to estimate the aromatization associated to the process. We have also applied the ACID (anisotropy of the current-induced density) method with the same intention.
Keywords
Reaction mechanisms , Aromaticity , Density functional calculations , Pericyclic reactions , Pseudopericyclic reactions
Journal title
Tetrahedron
Serial Year
2007
Journal title
Tetrahedron
Record number
1093431
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