| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5229985 | Tetrahedron | 2007 | 5 Pages |
A comprehensive B3LYP/6-31+Gâ 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, Ï, magnetic susceptibility anisotropy, Ïanis, 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.
Graphical abstractDownload full-size imageThe influence of BF3 on the mechanism of the [4+2] cycloaddition of vinylketene with formaldimine was theoretically studied, analyzing the pericyclic or pseudopericyclic character of the cyclization step.
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