A theoretical study of the influence of BF3 on the reaction path of the [4+2] cycloaddition of vinylketene with formaldimine |
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| Authors: | Angeles Peña-Gallego Jesús Rodríguez-Otero |
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| Institution: | a Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, Avda. das Ciencias s/n, 15782 Santiago de Compostela, Galicia, Spain
b Departamento de Química Física, Facultade de Ciencias, Universidade de Santiago de Compostela, Campus de Lugo. Avda. Alfonso X El Sabio s/n, 27002 Lugo, Galicia, Spain |
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| 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. |
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| Keywords: | Density functional calculations Pericyclic reactions Pseudopericyclic reactions Reaction mechanisms Aromaticity |
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