کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5229985 | 1383678 | 2007 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: A theoretical study of the influence of BF3 on the reaction path of the [4+2] cycloaddition of vinylketene with formaldimine A theoretical study of the influence of BF3 on the reaction path of the [4+2] cycloaddition of vinylketene with formaldimine](/preview/png/5229985.png)
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.
The 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.
Journal: Tetrahedron - Volume 63, Issue 47, 19 November 2007, Pages 11617-11621