Record number :
1093431
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
Link To Document :
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