RT Book,_Section
T1 The influence of BF3 on the reaction path of the [4 + 2] cycloaddition of vinylketene with formaldimine. A computational study
A1 Peña Gallego, María de los Ángeles
A1 Rodríguez Otero, Jesús
A1 Cabaleiro Lago, Enrique Manuel
AB 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.
PB MDPI
SN 3-906980-18-9
YR 2006
FD 2006
LK http://hdl.handle.net/10347/26817
UL http://hdl.handle.net/10347/26817
LA eng
NO Peña-Gallego, A.; Rodríguez-Otero, J.; Cabaleiro-Lago, E. The influence of BF3 on the reaction path of the [4 + 2] cycloaddition of vinylketene with formaldimine. A computational study, in Proceedings of the 10th International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 2006, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-10-01455
NO The 10th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
DS Minerva
RD 28 abr 2026