How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones
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Títol
How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitronesAutoria
Data de publicació
2019-05-29Editor
WileyCita bibliogràfica
ADJIEUFACK, Abel I., et al. How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones. International Journal of Quantum Chemistry, 2019, 119.19: e25985.Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25985Versió
info:eu-repo/semantics/acceptedVersionParaules clau / Matèries
Resum
In the present work, the electron density flows involved throughout the progress of the
four reaction pathways associated with the intramolecular [3 + 2] cycloaddition of cyclic
nitrones Z-1 and E-1 are analyzed ... [+]
In the present work, the electron density flows involved throughout the progress of the
four reaction pathways associated with the intramolecular [3 + 2] cycloaddition of cyclic
nitrones Z-1 and E-1 are analyzed using the bonding evolution theory. The present study
highlights the nonconcerted nature of the processes, which can be described as taking
place in several stages. The first stage consists in the depopulation of the initial C N and
C=C double bonds to render the N lone pair and the corresponding C-N and C-C single
bonds, and these electronic flows initiate the reactions. The C-C and C-O sigma bond
formations take place later on, once the transition states have been overcome. Along the
bridged pathways, the C-C bond formation process precedes the O-C bond formation
event, although, along the fused paths, the O-C bond formation process occurs first and
the formation of the C-C bond is the last electronic flow to take place. Finally, curly
arrow representations accounting for the timing of the electron flows are obtained from
the bonding evolution theory results. [-]
Proyecto de investigación
Fonds De La Recherche Scientifique ‐ FNRS. (Grants: FRFC Convention 2.4.617.07.F, FRFC Convention 2.5020.11) ; Ministerio de Economía y Competitividad (Grant CTQ2015‐65207‐P) ; Universitat Jaume I (Grant UJI‐B2016‐25) ; Université de Namur (Grant UNamur‐CERUNA Mobility Fellowship)Drets d'accés
© 2019 Wiley Periodicals, Inc
This is the peer reviewed version of the following article: ADJIEUFACK, Abel I., et al. How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones. International Journal of Quantum Chemistry, 2019, vol. 119, núm. 19, which has been published in final form at https://doi.org/10.1002/qua.25985. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/openAccess
This is the peer reviewed version of the following article: ADJIEUFACK, Abel I., et al. How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones. International Journal of Quantum Chemistry, 2019, vol. 119, núm. 19, which has been published in final form at https://doi.org/10.1002/qua.25985. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/openAccess
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