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How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones
dc.contributor.author | ADJIEUFACK , Abel Idrice | |
dc.contributor.author | MARAF, MBAH BAKE | |
dc.contributor.author | Joseph, KETCHA MBADCAM | |
dc.contributor.author | MBOUOMBOUO NDASSA, Ibrahim | |
dc.contributor.author | Andres, Juan | |
dc.contributor.author | Oliva, Mónica | |
dc.contributor.author | Safont Villarreal, Vicent Sixte | |
dc.date.accessioned | 2019-09-20T09:55:22Z | |
dc.date.available | 2019-09-20T09:55:22Z | |
dc.date.issued | 2019-05-29 | |
dc.identifier.citation | 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. | ca_CA |
dc.identifier.uri | http://hdl.handle.net/10234/183844 | |
dc.description.abstract | 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. | ca_CA |
dc.format.extent | 14 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Wiley | ca_CA |
dc.rights | © 2019 Wiley Periodicals, Inc | ca_CA |
dc.rights | 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. | |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
dc.subject | bonding evolution theory | ca_CA |
dc.subject | curly arrows | ca_CA |
dc.subject | cyclic nitrones | ca_CA |
dc.subject | intramolecular [3 + 2]cycloadditio | ca_CA |
dc.title | How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | https://doi.org/10.1002/qua.25985 | |
dc.relation.projectID | 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) | ca_CA |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.relation.publisherVersion | https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25985 | ca_CA |
dc.date.embargoEndDate | 2020-05-29 | |
dc.type.version | info:eu-repo/semantics/acceptedVersion | ca_CA |
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