The influence of BF3 on the reaction path of the [4 + 2] cycloaddition of vinylketene with formaldimine. A computational study

A. Peña-Gallego; J. Rodríguez-Otero; E. M. Cabaleiro-Lago

doi:10.3390/ecsoc-10-01455

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The influence of BF3 on the reaction path of the [4 + 2] cycloaddition of vinylketene with formaldimine. A computational study

A. Peña-Gallego

^{*

1},

J. Rodríguez-Otero

¹,

E. M. Cabaleiro-Lago

¹ Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, Avda. das Ciencias s/n. 15782, Santiago de Compostela, Spain
² Departamento de Química Física, Facultade de Ciencias, Universidade de Santiago de Compostela, Campus de Lugo, Avda. Alfonso X El Sabio s/n, 27002 Lugo, Spain

Published: 30 November 2006 by MDPI in The 10th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-10-01455

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 estimating 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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A. Peña-Gallego

J. Rodríguez-Otero

E. M. Cabaleiro-Lago